Molecule SMILES: O=CC1CC2CCC2O1
Rotational constants A, B, C (GHz): 2.45076, 1.65885, 1.46082
Dipole moment mu (Debye): 3.0589
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1001.3239
Zero-point vibrational energy (Hartree): 0.160046
Internal energy at 0 K (Hartree): -423.02885
Internal energy at 298.15 K (Hartree): -423.02105
Enthalpy at 298.15 K (Hartree): -423.020106
Free energy at 298.15 K (Hartree): -423.061429
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1863.424371022
Atomization energy at 298.15 K (kcal/mol): -1875.4166955211
Atomization enthalpy at 298.15 K (kcal/mol): -1886.085603539
Atomization free energy at 298.15 K (kcal/mol): -1734.3570648841