Molecule SMILES: OCC1C2CC1C2C=O
Rotational constants A, B, C (GHz): 3.17566, 0.99133, 0.85333
Dipole moment mu (Debye): 4.1806
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1370.048
Zero-point vibrational energy (Hartree): 0.1589
Internal energy at 0 K (Hartree): -422.965844
Internal energy at 298.15 K (Hartree): -422.957163
Enthalpy at 298.15 K (Hartree): -422.956219
Free energy at 298.15 K (Hartree): -423.000075
Heat capacity at 298.15 K (cal/mol K): 32.044
Atomization energy at 0 K (kcal/mol): -1823.8875389681
Atomization energy at 298.15 K (kcal/mol): -1835.3270280381
Atomization enthalpy at 298.15 K (kcal/mol): -1845.995936056
Atomization free energy at 298.15 K (kcal/mol): -1695.856877698