Molecule SMILES: OC1CC1OCC=O
Rotational constants A, B, C (GHz): 5.13262, 1.00522, 0.91314
Dipole moment mu (Debye): 2.56
Isotropic polarizability alpha (Bohr^3): 62
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1232.3498
Zero-point vibrational energy (Hartree): 0.127097
Internal energy at 0 K (Hartree): -420.841227
Internal energy at 298.15 K (Hartree): -420.832556
Enthalpy at 298.15 K (Hartree): -420.831612
Free energy at 298.15 K (Hartree): -420.875732
Heat capacity at 298.15 K (cal/mol K): 30.052
Atomization energy at 0 K (kcal/mol): -1513.2040680141
Atomization energy at 298.15 K (kcal/mol): -1521.9829189241
Atomization enthalpy at 298.15 K (kcal/mol): -1530.873466436
Atomization free energy at 298.15 K (kcal/mol): -1407.587400715