Molecule SMILES: CC1=C2CCC2CC1
Rotational constants A, B, C (GHz): 3.11281, 2.0517, 1.34866
Dipole moment mu (Debye): 0.2237
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 971.0964
Zero-point vibrational energy (Hartree): 0.178428
Internal energy at 0 K (Hartree): -311.865481
Internal energy at 298.15 K (Hartree): -311.857904
Enthalpy at 298.15 K (Hartree): -311.85696
Free energy at 298.15 K (Hartree): -311.897029
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1937.765989761
Atomization energy at 298.15 K (kcal/mol): -1950.7874290201
Atomization enthalpy at 298.15 K (kcal/mol): -1962.049960552
Atomization free energy at 298.15 K (kcal/mol): -1804.319925821