Molecule SMILES: CC1COC(=O)C1=NO
Rotational constants A, B, C (GHz): 2.3192, 1.59254, 1.06741
Dipole moment mu (Debye): 4.1723
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1116.9634
Zero-point vibrational energy (Hartree): 0.123942
Internal energy at 0 K (Hartree): -475.018995
Internal energy at 298.15 K (Hartree): -475.010576
Enthalpy at 298.15 K (Hartree): -475.009632
Free energy at 298.15 K (Hartree): -475.052445
Heat capacity at 298.15 K (cal/mol K): 30.754
Atomization energy at 0 K (kcal/mol): -1572.3028656341
Atomization energy at 298.15 K (kcal/mol): -1581.2398488121
Atomization enthalpy at 298.15 K (kcal/mol): -1590.1297688151
Atomization free energy at 298.15 K (kcal/mol): -1463.274431902