Molecule SMILES: OC1CC1C1C2CC1C2
Rotational constants A, B, C (GHz): 3.55309, 1.12927, 1.02391
Dipole moment mu (Debye): 1.3659
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1243.181
Zero-point vibrational energy (Hartree): 0.183029
Internal energy at 0 K (Hartree): -387.009551
Internal energy at 298.15 K (Hartree): -387.001112
Enthalpy at 298.15 K (Hartree): -387.000168
Free energy at 298.15 K (Hartree): -387.044031
Heat capacity at 298.15 K (cal/mol K): 32.563
Atomization energy at 0 K (kcal/mol): -1987.64730768
Atomization energy at 298.15 K (kcal/mol): -2001.0163869251
Atomization enthalpy at 298.15 K (kcal/mol): -2012.871286953
Atomization free energy at 298.15 K (kcal/mol): -1846.6579580511