Molecule SMILES: O=CCC1CC2(CC2)O1
Rotational constants A, B, C (GHz): 5.05081, 0.78814, 0.75132
Dipole moment mu (Debye): 3.4974
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1529.5365
Zero-point vibrational energy (Hartree): 0.157076
Internal energy at 0 K (Hartree): -423.001293
Internal energy at 298.15 K (Hartree): -422.992312
Enthalpy at 298.15 K (Hartree): -422.991368
Free energy at 298.15 K (Hartree): -423.036452
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1846.132105509
Atomization energy at 298.15 K (kcal/mol): -1857.3833418791
Atomization enthalpy at 298.15 K (kcal/mol): -1868.052249897
Atomization free energy at 298.15 K (kcal/mol): -1718.683772591