Molecule SMILES: CC1OC2CC2C1C
Rotational constants A, B, C (GHz): 2.72782, 2.27028, 1.6155
Dipole moment mu (Debye): 1.4031
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 893.9001
Zero-point vibrational energy (Hartree): 0.177751
Internal energy at 0 K (Hartree): -348.997356
Internal energy at 298.15 K (Hartree): -348.989558
Enthalpy at 298.15 K (Hartree): -348.988614
Free energy at 298.15 K (Hartree): -349.029083
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1883.8428863731
Atomization energy at 298.15 K (kcal/mol): -1896.725018634
Atomization enthalpy at 298.15 K (kcal/mol): -1907.987550166
Atomization free energy at 298.15 K (kcal/mol): -1750.253122872