Molecule SMILES: CC12CC(=O)C1(N2)C=O
Rotational constants A, B, C (GHz): 2.13683, 1.70022, 1.15411
Dipole moment mu (Debye): 4.949
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1079.9243
Zero-point vibrational energy (Hartree): 0.122177
Internal energy at 0 K (Hartree): -437.873723
Internal energy at 298.15 K (Hartree): -437.86519
Enthalpy at 298.15 K (Hartree): -437.864245
Free energy at 298.15 K (Hartree): -437.9071
Heat capacity at 298.15 K (cal/mol K): 31.097
Atomization energy at 0 K (kcal/mol): -1617.8192309491
Atomization energy at 298.15 K (kcal/mol): -1626.68530561
Atomization enthalpy at 298.15 K (kcal/mol): -1635.574598104
Atomization free energy at 298.15 K (kcal/mol): -1509.001012732