Molecule SMILES: OC1CCC2CC=CC12
Rotational constants A, B, C (GHz): 2.54979, 1.68133, 1.21186
Dipole moment mu (Debye): 1.3996
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1085.1122
Zero-point vibrational energy (Hartree): 0.185398
Internal energy at 0 K (Hartree): -387.116442
Internal energy at 298.15 K (Hartree): -387.108508
Enthalpy at 298.15 K (Hartree): -387.107563
Free energy at 298.15 K (Hartree): -387.149223
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -2054.7223721991
Atomization energy at 298.15 K (kcal/mol): -2068.4083434891
Atomization enthalpy at 298.15 K (kcal/mol): -2080.262616008
Atomization free energy at 298.15 K (kcal/mol): -1912.6668847791