Molecule SMILES: C1C2CC1C21C2CC1C2
Rotational constants A, B, C (GHz): 3.6747, 1.4299, 1.4299
Dipole moment mu (Debye): 0.0
Isotropic polarizability alpha (Bohr^3): 87.03
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): 0.1069
HOMO-LUMO gap (Hartree): 0.3881
Electronic spatial extent r2 (Bohr^2): 1031.1231
Zero-point vibrational energy (Hartree): 0.185503
Internal energy at 0 K (Hartree): -349.848858
Internal energy at 298.15 K (Hartree): -349.842209
Enthalpy at 298.15 K (Hartree): -349.841265
Free energy at 298.15 K (Hartree): -349.879495
Heat capacity at 298.15 K (cal/mol K): 28.969
Atomization energy at 0 K (kcal/mol): -2023.4868567061
Atomization energy at 298.15 K (kcal/mol): -2037.9798045701
Atomization enthalpy at 298.15 K (kcal/mol): -2049.834704598
Atomization free energy at 298.15 K (kcal/mol): -1880.3420136621