Molecule SMILES: CC1C2CC1C21CCC1
Rotational constants A, B, C (GHz): 3.78383, 1.2003, 1.05283
Dipole moment mu (Debye): 0.104
Isotropic polarizability alpha (Bohr^3): 90.39
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0947
HOMO-LUMO gap (Hartree): 0.3705
Electronic spatial extent r2 (Bohr^2): 1253.7965
Zero-point vibrational energy (Hartree): 0.206955
Internal energy at 0 K (Hartree): -351.095856
Internal energy at 298.15 K (Hartree): -351.087533
Enthalpy at 298.15 K (Hartree): -351.086589
Free energy at 298.15 K (Hartree): -351.128524
Heat capacity at 298.15 K (cal/mol K): 33.64
Atomization energy at 0 K (kcal/mol): -2178.1377047741
Atomization energy at 298.15 K (kcal/mol): -2193.3573080601
Atomization enthalpy at 298.15 K (kcal/mol): -2206.398200098
Atomization free energy at 298.15 K (kcal/mol): -2022.8963707371