Molecule SMILES: OCC(C=O)C1CCC1
Rotational constants A, B, C (GHz): 2.39533, 1.09775, 0.80044
Dipole moment mu (Debye): 3.9345
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1448.7614
Zero-point vibrational energy (Hartree): 0.180887
Internal energy at 0 K (Hartree): -424.217163
Internal energy at 298.15 K (Hartree): -424.207217
Enthalpy at 298.15 K (Hartree): -424.206273
Free energy at 298.15 K (Hartree): -424.252965
Heat capacity at 298.15 K (cal/mol K): 35.473
Atomization energy at 0 K (kcal/mol): -1981.2498534251
Atomization energy at 298.15 K (kcal/mol): -1993.672649098
Atomization enthalpy at 298.15 K (kcal/mol): -2005.527549126
Atomization free energy at 298.15 K (kcal/mol): -1840.8340470221