Molecule SMILES: OC1CC1C1=CCOC1
Rotational constants A, B, C (GHz): 3.61032, 1.04605, 0.93057
Dipole moment mu (Debye): 1.1188
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1296.0117
Zero-point vibrational energy (Hartree): 0.158773
Internal energy at 0 K (Hartree): -423.005942
Internal energy at 298.15 K (Hartree): -422.997084
Enthalpy at 298.15 K (Hartree): -422.99614
Free energy at 298.15 K (Hartree): -423.04058
Heat capacity at 298.15 K (cal/mol K): 32.227
Atomization energy at 0 K (kcal/mol): -1849.0493948501
Atomization energy at 298.15 K (kcal/mol): -1860.377814827
Atomization enthalpy at 298.15 K (kcal/mol): -1871.046722845
Atomization free energy at 298.15 K (kcal/mol): -1721.2741297431