Molecule SMILES: CC1CC(C)(C)C=C1C
Rotational constants A, B, C (GHz): 2.43963, 1.20733, 1.01368
Dipole moment mu (Debye): 0.3343
Isotropic polarizability alpha (Bohr^3): 95.78
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1376.8548
Zero-point vibrational energy (Hartree): 0.22749
Internal energy at 0 K (Hartree): -352.392338
Internal energy at 298.15 K (Hartree): -352.381934
Enthalpy at 298.15 K (Hartree): -352.38099
Free energy at 298.15 K (Hartree): -352.426903
Heat capacity at 298.15 K (cal/mol K): 40.217
Atomization energy at 0 K (kcal/mol): -2363.840208198
Atomization energy at 298.15 K (kcal/mol): -2379.5310707431
Atomization enthalpy at 298.15 K (kcal/mol): -2393.757954791
Atomization free energy at 298.15 K (kcal/mol): -2196.418296962