Molecule SMILES: CC12CC(=O)N1C2CO
Rotational constants A, B, C (GHz): 2.17951, 1.56581, 1.08552
Dipole moment mu (Debye): 3.9926
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1150.0893
Zero-point vibrational energy (Hartree): 0.1461
Internal energy at 0 K (Hartree): -439.06537
Internal energy at 298.15 K (Hartree): -439.056415
Enthalpy at 298.15 K (Hartree): -439.055471
Free energy at 298.15 K (Hartree): -439.099249
Heat capacity at 298.15 K (cal/mol K): 33.189
Atomization energy at 0 K (kcal/mol): -1737.736828358
Atomization energy at 298.15 K (kcal/mol): -1748.1151997091
Atomization enthalpy at 298.15 K (kcal/mol): -1758.1911117221
Atomization free energy at 298.15 K (kcal/mol): -1615.862657887