Molecule SMILES: CC12CC1C(O)C1NC21
Rotational constants A, B, C (GHz): 2.80208, 1.58304, 1.28441
Dipole moment mu (Debye): 2.6209
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1056.2869
Zero-point vibrational energy (Hartree): 0.172456
Internal energy at 0 K (Hartree): -403.11646
Internal energy at 298.15 K (Hartree): -403.108464
Enthalpy at 298.15 K (Hartree): -403.10752
Free energy at 298.15 K (Hartree): -403.148445
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -1906.1294960171
Atomization energy at 298.15 K (kcal/mol): -1918.8873814961
Atomization enthalpy at 298.15 K (kcal/mol): -1930.149285519
Atomization free energy at 298.15 K (kcal/mol): -1769.9518854