Molecule SMILES: CC(O)C(C)=NO
Rotational constants A, B, C (GHz): 4.56843, 1.61921, 1.53383
Dipole moment mu (Debye): 1.4965
Isotropic polarizability alpha (Bohr^3): 60.35
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 867.5699
Zero-point vibrational energy (Hartree): 0.133694
Internal energy at 0 K (Hartree): -362.875317
Internal energy at 298.15 K (Hartree): -362.866609
Enthalpy at 298.15 K (Hartree): -362.865665
Free energy at 298.15 K (Hartree): -362.908204
Heat capacity at 298.15 K (cal/mol K): 30.765
Atomization energy at 0 K (kcal/mol): -1426.1729622771
Atomization energy at 298.15 K (kcal/mol): -1434.927967845
Atomization enthalpy at 298.15 K (kcal/mol): -1443.819142866
Atomization free energy at 298.15 K (kcal/mol): -1321.930539688