Molecule SMILES: CC12CC1CN2CC=O
Rotational constants A, B, C (GHz): 3.38442, 0.98377, 0.88341
Dipole moment mu (Debye): 3.1456
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1371.498
Zero-point vibrational energy (Hartree): 0.168806
Internal energy at 0 K (Hartree): -403.111425
Internal energy at 298.15 K (Hartree): -403.10223
Enthalpy at 298.15 K (Hartree): -403.101286
Free energy at 298.15 K (Hartree): -403.146076
Heat capacity at 298.15 K (cal/mol K): 33.862
Atomization energy at 0 K (kcal/mol): -1902.969988202
Atomization energy at 298.15 K (kcal/mol): -1914.9754903901
Atomization enthalpy at 298.15 K (kcal/mol): -1926.237394413
Atomization free energy at 298.15 K (kcal/mol): -1768.4653165791