Molecule SMILES: OC1CCC1(O)C=O
Rotational constants A, B, C (GHz): 2.8329, 1.74077, 1.62541
Dipole moment mu (Debye): 3.0779
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 882.2763
Zero-point vibrational energy (Hartree): 0.128096
Internal energy at 0 K (Hartree): -420.868987
Internal energy at 298.15 K (Hartree): -420.860487
Enthalpy at 298.15 K (Hartree): -420.859543
Free energy at 298.15 K (Hartree): -420.902504
Heat capacity at 298.15 K (cal/mol K): 30.272
Atomization energy at 0 K (kcal/mol): -1530.6237178541
Atomization energy at 298.15 K (kcal/mol): -1539.509872803
Atomization enthalpy at 298.15 K (kcal/mol): -1548.400420315
Atomization free energy at 298.15 K (kcal/mol): -1424.3870716631