Molecule SMILES: CC1OCC2CC2C1C
Rotational constants A, B, C (GHz): 2.38989, 1.65554, 1.15899
Dipole moment mu (Debye): 1.2339
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1159.5801
Zero-point vibrational energy (Hartree): 0.207394
Internal energy at 0 K (Hartree): -388.291422
Internal energy at 298.15 K (Hartree): -388.282736
Enthalpy at 298.15 K (Hartree): -388.281792
Free energy at 298.15 K (Hartree): -388.324282
Heat capacity at 298.15 K (cal/mol K): 34.88
Atomization energy at 0 K (kcal/mol): -2164.1812771051
Atomization energy at 298.15 K (kcal/mol): -2179.172467115
Atomization enthalpy at 298.15 K (kcal/mol): -2192.213359153
Atomization free energy at 298.15 K (kcal/mol): -2008.804401124