Molecule SMILES: CC1CC(C)C(C)C=C1
Rotational constants A, B, C (GHz): 2.35957, 1.28562, 0.99106
Dipole moment mu (Debye): 0.2125
Isotropic polarizability alpha (Bohr^3): 94.82
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1359.3747
Zero-point vibrational energy (Hartree): 0.229702
Internal energy at 0 K (Hartree): -352.387996
Internal energy at 298.15 K (Hartree): -352.378289
Enthalpy at 298.15 K (Hartree): -352.377344
Free energy at 298.15 K (Hartree): -352.421832
Heat capacity at 298.15 K (cal/mol K): 38.291
Atomization energy at 0 K (kcal/mol): -2361.11556412
Atomization energy at 298.15 K (kcal/mol): -2377.2438004381
Atomization enthalpy at 298.15 K (kcal/mol): -2391.470056977
Atomization free energy at 298.15 K (kcal/mol): -2193.2361988231