Molecule SMILES: OC1C(O)C1CCC=O
Rotational constants A, B, C (GHz): 3.52831, 0.74237, 0.71062
Dipole moment mu (Debye): 4.7211
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1608.7094
Zero-point vibrational energy (Hartree): 0.156651
Internal energy at 0 K (Hartree): -460.14111
Internal energy at 298.15 K (Hartree): -460.131221
Enthalpy at 298.15 K (Hartree): -460.130277
Free energy at 298.15 K (Hartree): -460.177198
Heat capacity at 298.15 K (cal/mol K): 35.191
Atomization energy at 0 K (kcal/mol): -1797.1926785991
Atomization energy at 298.15 K (kcal/mol): -1807.873509288
Atomization enthalpy at 298.15 K (kcal/mol): -1818.542417306
Atomization free energy at 298.15 K (kcal/mol): -1670.07127787