Molecule SMILES: OC1C2C(=O)C1C21CO1
Rotational constants A, B, C (GHz): 2.90906, 1.54594, 1.17057
Dipole moment mu (Debye): 4.8928
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1021.2657
Zero-point vibrational energy (Hartree): 0.111096
Internal energy at 0 K (Hartree): -457.686907
Internal energy at 298.15 K (Hartree): -457.679384
Enthalpy at 298.15 K (Hartree): -457.67844
Free energy at 298.15 K (Hartree): -457.71874
Heat capacity at 298.15 K (cal/mol K): 29.103
Atomization energy at 0 K (kcal/mol): -1512.8614481001
Atomization energy at 298.15 K (kcal/mol): -1521.472754107
Atomization enthalpy at 298.15 K (kcal/mol): -1529.769678105
Atomization free energy at 298.15 K (kcal/mol): -1409.8119201201