Molecule SMILES: COC12CCC1=CCC2
Rotational constants A, B, C (GHz): 2.32814, 1.71731, 1.21601
Dipole moment mu (Debye): 1.2751
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1116.6745
Zero-point vibrational energy (Hartree): 0.182834
Internal energy at 0 K (Hartree): -387.063748
Internal energy at 298.15 K (Hartree): -387.055217
Enthalpy at 298.15 K (Hartree): -387.054273
Free energy at 298.15 K (Hartree): -387.096644
Heat capacity at 298.15 K (cal/mol K): 33.196
Atomization energy at 0 K (kcal/mol): -2021.656412953
Atomization energy at 298.15 K (kcal/mol): -2034.9677613701
Atomization enthalpy at 298.15 K (kcal/mol): -2046.822661398
Atomization free energy at 298.15 K (kcal/mol): -1879.673089068