Molecule SMILES: CC1C=CC2CCC12
Rotational constants A, B, C (GHz): 3.38314, 2.06054, 1.52458
Dipole moment mu (Debye): 0.1858
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 905.7422
Zero-point vibrational energy (Hartree): 0.179183
Internal energy at 0 K (Hartree): -311.874307
Internal energy at 298.15 K (Hartree): -311.867073
Enthalpy at 298.15 K (Hartree): -311.866129
Free energy at 298.15 K (Hartree): -311.905448
Heat capacity at 298.15 K (cal/mol K): 28.949
Atomization energy at 0 K (kcal/mol): -1943.304384195
Atomization energy at 298.15 K (kcal/mol): -1956.5410590411
Atomization enthalpy at 298.15 K (kcal/mol): -1967.803590573
Atomization free energy at 298.15 K (kcal/mol): -1809.602924092