Molecule SMILES: COC1CC1C1CC1C
Rotational constants A, B, C (GHz): 2.99104, 0.99077, 0.81474
Dipole moment mu (Debye): 1.0041
Isotropic polarizability alpha (Bohr^3): 87.36
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1501.6275
Zero-point vibrational energy (Hartree): 0.204376
Internal energy at 0 K (Hartree): -388.251658
Internal energy at 298.15 K (Hartree): -388.241612
Enthalpy at 298.15 K (Hartree): -388.240668
Free energy at 298.15 K (Hartree): -388.287098
Heat capacity at 298.15 K (cal/mol K): 37.237
Atomization energy at 0 K (kcal/mol): -2139.2290092291
Atomization energy at 298.15 K (kcal/mol): -2153.366786999
Atomization enthalpy at 298.15 K (kcal/mol): -2166.407679037
Atomization free energy at 298.15 K (kcal/mol): -1985.4711064681