Molecule SMILES: OCC1(CC1O)C=O
Rotational constants A, B, C (GHz): 3.03698, 1.6192, 1.29762
Dipole moment mu (Debye): 4.1042
Isotropic polarizability alpha (Bohr^3): 62.37
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 962.1
Zero-point vibrational energy (Hartree): 0.128491
Internal energy at 0 K (Hartree): -420.861518
Internal energy at 298.15 K (Hartree): -420.853046
Enthalpy at 298.15 K (Hartree): -420.852102
Free energy at 298.15 K (Hartree): -420.894393
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -1525.9368531331
Atomization energy at 298.15 K (kcal/mol): -1534.8405783341
Atomization enthalpy at 298.15 K (kcal/mol): -1543.731125846
Atomization free energy at 298.15 K (kcal/mol): -1419.297346164