Molecule SMILES: OC1C2CC1C2C1CC1
Rotational constants A, B, C (GHz): 3.38551, 1.15676, 1.00325
Dipole moment mu (Debye): 1.4043
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1255.2718
Zero-point vibrational energy (Hartree): 0.183475
Internal energy at 0 K (Hartree): -387.014564
Internal energy at 298.15 K (Hartree): -387.006363
Enthalpy at 298.15 K (Hartree): -387.005419
Free energy at 298.15 K (Hartree): -387.047537
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1990.7930102971
Atomization energy at 298.15 K (kcal/mol): -2004.3114366841
Atomization enthalpy at 298.15 K (kcal/mol): -2016.166336712
Atomization free energy at 298.15 K (kcal/mol): -1848.858004605