Molecule SMILES: OCC1(OCC=C1)C=O
Rotational constants A, B, C (GHz): 2.36998, 1.50266, 1.17377
Dipole moment mu (Debye): 4.2475
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1090.7757
Zero-point vibrational energy (Hartree): 0.134155
Internal energy at 0 K (Hartree): -458.964171
Internal energy at 298.15 K (Hartree): -458.955395
Enthalpy at 298.15 K (Hartree): -458.954451
Free energy at 298.15 K (Hartree): -458.998086
Heat capacity at 298.15 K (cal/mol K): 31.715
Atomization energy at 0 K (kcal/mol): -1686.5044835621
Atomization energy at 298.15 K (kcal/mol): -1696.1066262801
Atomization enthalpy at 298.15 K (kcal/mol): -1705.589542288
Atomization free energy at 298.15 K (kcal/mol): -1571.390467548