Molecule SMILES: OC1CC(C1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.77917, 0.92949, 0.84171
Dipole moment mu (Debye): 1.3388
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0962
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 1355.7111
Zero-point vibrational energy (Hartree): 0.13371
Internal energy at 0 K (Hartree): -458.963715
Internal energy at 298.15 K (Hartree): -458.954593
Enthalpy at 298.15 K (Hartree): -458.953649
Free energy at 298.15 K (Hartree): -458.998847
Heat capacity at 298.15 K (cal/mol K): 32.279
Atomization energy at 0 K (kcal/mol): -1686.2183394581
Atomization energy at 298.15 K (kcal/mol): -1695.6033640621
Atomization enthalpy at 298.15 K (kcal/mol): -1705.08628007
Atomization free energy at 298.15 K (kcal/mol): -1571.868001897