Molecule SMILES: CC1CC=CC1(C)C
Rotational constants A, B, C (GHz): 2.36674, 2.20613, 1.55898
Dipole moment mu (Debye): 0.1198
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 967.9154
Zero-point vibrational energy (Hartree): 0.199976
Internal energy at 0 K (Hartree): -313.094514
Internal energy at 298.15 K (Hartree): -313.08582
Enthalpy at 298.15 K (Hartree): -313.084876
Free energy at 298.15 K (Hartree): -313.126768
Heat capacity at 298.15 K (cal/mol K): 34.282
Atomization energy at 0 K (kcal/mol): -2081.143638644
Atomization energy at 298.15 K (kcal/mol): -2095.2412558381
Atomization enthalpy at 298.15 K (kcal/mol): -2107.68977938
Atomization free energy at 298.15 K (kcal/mol): -1934.7696342861