Molecule SMILES: CC1(C)C2CC1C=CC2
Rotational constants A, B, C (GHz): 2.55274, 1.6299, 1.50766
Dipole moment mu (Debye): 0.1558
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1053.9837
Zero-point vibrational energy (Hartree): 0.207502
Internal energy at 0 K (Hartree): -351.158664
Internal energy at 298.15 K (Hartree): -351.150424
Enthalpy at 298.15 K (Hartree): -351.149479
Free energy at 298.15 K (Hartree): -351.190459
Heat capacity at 298.15 K (cal/mol K): 34.527
Atomization energy at 0 K (kcal/mol): -2217.550290046
Atomization energy at 298.15 K (kcal/mol): -2232.8219765791
Atomization enthalpy at 298.15 K (kcal/mol): -2245.862241108
Atomization free energy at 298.15 K (kcal/mol): -2061.761140652