Molecule SMILES: CC12CC(C=O)C1(C)N2
Rotational constants A, B, C (GHz): 2.78603, 1.20598, 1.03736
Dipole moment mu (Debye): 3.7126
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1237.7791
Zero-point vibrational energy (Hartree): 0.168874
Internal energy at 0 K (Hartree): -403.125614
Internal energy at 298.15 K (Hartree): -403.116222
Enthalpy at 298.15 K (Hartree): -403.115278
Free energy at 298.15 K (Hartree): -403.159824
Heat capacity at 298.15 K (cal/mol K): 34.904
Atomization energy at 0 K (kcal/mol): -1911.8737134031
Atomization energy at 298.15 K (kcal/mol): -1923.7555963181
Atomization enthalpy at 298.15 K (kcal/mol): -1935.017500341
Atomization free energy at 298.15 K (kcal/mol): -1777.0923103111