Molecule SMILES: CC1CC=CC(C)(C)C1
Rotational constants A, B, C (GHz): 2.39171, 1.28468, 1.05018
Dipole moment mu (Debye): 0.192
Isotropic polarizability alpha (Bohr^3): 94.74
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1327.3878
Zero-point vibrational energy (Hartree): 0.229116
Internal energy at 0 K (Hartree): -352.390402
Internal energy at 298.15 K (Hartree): -352.380681
Enthalpy at 298.15 K (Hartree): -352.379737
Free energy at 298.15 K (Hartree): -352.423992
Heat capacity at 298.15 K (cal/mol K): 38.758
Atomization energy at 0 K (kcal/mol): -2362.625350774
Atomization energy at 298.15 K (kcal/mol): -2378.7448019661
Atomization enthalpy at 298.15 K (kcal/mol): -2392.971686014
Atomization free energy at 298.15 K (kcal/mol): -2194.5916182631