Molecule SMILES: CC1CC(=NO)C1C=O
Rotational constants A, B, C (GHz): 2.59384, 1.16911, 0.89214
Dipole moment mu (Debye): 2.097
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1302.7748
Zero-point vibrational energy (Hartree): 0.144582
Internal energy at 0 K (Hartree): -439.041353
Internal energy at 298.15 K (Hartree): -439.031855
Enthalpy at 298.15 K (Hartree): -439.03091
Free energy at 298.15 K (Hartree): -439.076645
Heat capacity at 298.15 K (cal/mol K): 34.038
Atomization energy at 0 K (kcal/mol): -1722.6659447051
Atomization energy at 298.15 K (kcal/mol): -1732.703578669
Atomization enthalpy at 298.15 K (kcal/mol): -1742.7788631731
Atomization free energy at 298.15 K (kcal/mol): -1601.678444451