Molecule SMILES: OCC1(CCC1=O)C=O
Rotational constants A, B, C (GHz): 2.2239, 1.39014, 1.32673
Dipole moment mu (Debye): 4.6204
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1081.9172
Zero-point vibrational energy (Hartree): 0.13344
Internal energy at 0 K (Hartree): -458.972078
Internal energy at 298.15 K (Hartree): -458.963
Enthalpy at 298.15 K (Hartree): -458.962056
Free energy at 298.15 K (Hartree): -459.006539
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -1691.4661972251
Atomization energy at 298.15 K (kcal/mol): -1700.8788322251
Atomization enthalpy at 298.15 K (kcal/mol): -1710.3617482331
Atomization free energy at 298.15 K (kcal/mol): -1576.6948011251