Molecule SMILES: CC(C)C(=NO)C1CO1
Rotational constants A, B, C (GHz): 1.7853, 1.49561, 0.98527
Dipole moment mu (Debye): 1.1665
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1289.147
Zero-point vibrational energy (Hartree): 0.168137
Internal energy at 0 K (Hartree): -440.224428
Internal energy at 298.15 K (Hartree): -440.214342
Enthalpy at 298.15 K (Hartree): -440.213398
Free energy at 298.15 K (Hartree): -440.259705
Heat capacity at 298.15 K (cal/mol K): 36.697
Atomization energy at 0 K (kcal/mol): -1837.204534966
Atomization energy at 298.15 K (kcal/mol): -1848.650299126
Atomization enthalpy at 298.15 K (kcal/mol): -1859.912203149
Atomization free energy at 298.15 K (kcal/mol): -1702.836660305