Molecule SMILES: CC1C2CC(C)(C=O)N12
Rotational constants A, B, C (GHz): 2.25202, 1.72039, 1.24931
Dipole moment mu (Debye): 1.7156
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1085.0907
Zero-point vibrational energy (Hartree): 0.169015
Internal energy at 0 K (Hartree): -403.114647
Internal energy at 298.15 K (Hartree): -403.105559
Enthalpy at 298.15 K (Hartree): -403.104615
Free energy at 298.15 K (Hartree): -403.148045
Heat capacity at 298.15 K (cal/mol K): 34.433
Atomization energy at 0 K (kcal/mol): -1904.9918222001
Atomization energy at 298.15 K (kcal/mol): -1917.0644678511
Atomization enthalpy at 298.15 K (kcal/mol): -1928.326371874
Atomization free energy at 298.15 K (kcal/mol): -1769.7008818001