Molecule SMILES: OCC(O)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.68435, 0.94764, 0.87985
Dipole moment mu (Debye): 2.4755
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1391.0569
Zero-point vibrational energy (Hartree): 0.183319
Internal energy at 0 K (Hartree): -424.162213
Internal energy at 298.15 K (Hartree): -424.153563
Enthalpy at 298.15 K (Hartree): -424.152619
Free energy at 298.15 K (Hartree): -424.195997
Heat capacity at 298.15 K (cal/mol K): 33.567
Atomization energy at 0 K (kcal/mol): -1946.7682338751
Atomization energy at 298.15 K (kcal/mol): -1960.0042812121
Atomization enthalpy at 298.15 K (kcal/mol): -1971.85918124
Atomization free energy at 298.15 K (kcal/mol): -1805.08611431