Molecule SMILES: OC1CCC2OC2C1=O
Rotational constants A, B, C (GHz): 2.14435, 1.86416, 1.38777
Dipole moment mu (Debye): 2.1
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 986.1065
Zero-point vibrational energy (Hartree): 0.136316
Internal energy at 0 K (Hartree): -458.963326
Internal energy at 298.15 K (Hartree): -458.955343
Enthalpy at 298.15 K (Hartree): -458.954399
Free energy at 298.15 K (Hartree): -458.995905
Heat capacity at 298.15 K (cal/mol K): 30.203
Atomization energy at 0 K (kcal/mol): -1685.9742384571
Atomization energy at 298.15 K (kcal/mol): -1696.0739958121
Atomization enthalpy at 298.15 K (kcal/mol): -1705.5569118201
Atomization free energy at 298.15 K (kcal/mol): -1570.0218704191