Molecule SMILES: O=CCCC12CC1OC2
Rotational constants A, B, C (GHz): 5.16184, 0.70843, 0.67368
Dipole moment mu (Debye): 1.0773
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1637.0355
Zero-point vibrational energy (Hartree): 0.157456
Internal energy at 0 K (Hartree): -422.98676
Internal energy at 298.15 K (Hartree): -422.977809
Enthalpy at 298.15 K (Hartree): -422.976865
Free energy at 298.15 K (Hartree): -423.021922
Heat capacity at 298.15 K (cal/mol K): 32.162
Atomization energy at 0 K (kcal/mol): -1837.0125172121
Atomization energy at 298.15 K (kcal/mol): -1848.282578852
Atomization enthalpy at 298.15 K (kcal/mol): -1858.95148687
Atomization free energy at 298.15 K (kcal/mol): -1709.5660668211