Molecule SMILES: OC1CC2C3CC3C2C1
Rotational constants A, B, C (GHz): 2.68924, 1.5436, 1.48719
Dipole moment mu (Debye): 1.4596
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1023.9025
Zero-point vibrational energy (Hartree): 0.18529
Internal energy at 0 K (Hartree): -387.065671
Internal energy at 298.15 K (Hartree): -387.058095
Enthalpy at 298.15 K (Hartree): -387.057151
Free energy at 298.15 K (Hartree): -387.097466
Heat capacity at 298.15 K (cal/mol K): 31.347
Atomization energy at 0 K (kcal/mol): -2022.8631127601
Atomization energy at 298.15 K (kcal/mol): -2036.773732272
Atomization enthalpy at 298.15 K (kcal/mol): -2048.6286323
Atomization free energy at 298.15 K (kcal/mol): -1880.188901466