Molecule SMILES: OC1C2CC1C21CCC1
Rotational constants A, B, C (GHz): 3.85947, 1.21136, 1.06228
Dipole moment mu (Debye): 1.523
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1192.4508
Zero-point vibrational energy (Hartree): 0.183429
Internal energy at 0 K (Hartree): -387.022645
Internal energy at 298.15 K (Hartree): -387.014617
Enthalpy at 298.15 K (Hartree): -387.013673
Free energy at 298.15 K (Hartree): -387.055011
Heat capacity at 298.15 K (cal/mol K): 32.453
Atomization energy at 0 K (kcal/mol): -1995.8639105261
Atomization energy at 298.15 K (kcal/mol): -2009.4908959701
Atomization enthalpy at 298.15 K (kcal/mol): -2021.345795998
Atomization free energy at 298.15 K (kcal/mol): -1853.548006871