Molecule SMILES: CC(=NO)C1CO1
Rotational constants A, B, C (GHz): 6.64696, 1.61865, 1.43804
Dipole moment mu (Debye): 1.5017
Isotropic polarizability alpha (Bohr^3): 57.93
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 829.7464
Zero-point vibrational energy (Hartree): 0.111634
Internal energy at 0 K (Hartree): -361.650084
Internal energy at 298.15 K (Hartree): -361.642701
Enthalpy at 298.15 K (Hartree): -361.641757
Free energy at 298.15 K (Hartree): -361.681597
Heat capacity at 298.15 K (cal/mol K): 26.237
Atomization energy at 0 K (kcal/mol): -1285.179847594
Atomization energy at 298.15 K (kcal/mol): -1292.989197099
Atomization enthalpy at 298.15 K (kcal/mol): -1300.69438011
Atomization free energy at 298.15 K (kcal/mol): -1193.446189411