Molecule SMILES: CC1CC=C(C)C(C)C1
Rotational constants A, B, C (GHz): 2.63674, 1.19825, 0.88057
Dipole moment mu (Debye): 0.2344
Isotropic polarizability alpha (Bohr^3): 95.79
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1438.1763
Zero-point vibrational energy (Hartree): 0.229422
Internal energy at 0 K (Hartree): -352.394066
Internal energy at 298.15 K (Hartree): -352.384245
Enthalpy at 298.15 K (Hartree): -352.3833
Free energy at 298.15 K (Hartree): -352.428064
Heat capacity at 298.15 K (cal/mol K): 38.481
Atomization energy at 0 K (kcal/mol): -2364.9245437501
Atomization energy at 298.15 K (kcal/mol): -2380.9812440421
Atomization enthalpy at 298.15 K (kcal/mol): -2395.207500581
Atomization free energy at 298.15 K (kcal/mol): -2197.1468349111