Molecule SMILES: OC1C2CC3CC1CC23
Rotational constants A, B, C (GHz): 2.42794, 1.97777, 1.69234
Dipole moment mu (Debye): 1.658
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 933.4633
Zero-point vibrational energy (Hartree): 0.186767
Internal energy at 0 K (Hartree): -387.10119
Internal energy at 298.15 K (Hartree): -387.094251
Enthalpy at 298.15 K (Hartree): -387.093307
Free energy at 298.15 K (Hartree): -387.132022
Heat capacity at 298.15 K (cal/mol K): 29.817
Atomization energy at 0 K (kcal/mol): -2045.151604931
Atomization energy at 298.15 K (kcal/mol): -2059.461947676
Atomization enthalpy at 298.15 K (kcal/mol): -2071.316847704
Atomization free energy at 298.15 K (kcal/mol): -1901.8731024701