Molecule SMILES: CC1C=CC2C1C2(C)C
Rotational constants A, B, C (GHz): 2.7474, 1.29764, 1.16644
Dipole moment mu (Debye): 0.1522
Isotropic polarizability alpha (Bohr^3): 91.55
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1228.3184
Zero-point vibrational energy (Hartree): 0.205544
Internal energy at 0 K (Hartree): -351.166167
Internal energy at 298.15 K (Hartree): -351.156979
Enthalpy at 298.15 K (Hartree): -351.156035
Free energy at 298.15 K (Hartree): -351.1992
Heat capacity at 298.15 K (cal/mol K): 36.511
Atomization energy at 0 K (kcal/mol): -2222.258490073
Atomization energy at 298.15 K (kcal/mol): -2236.9352980741
Atomization enthalpy at 298.15 K (kcal/mol): -2249.976190112
Atomization free energy at 298.15 K (kcal/mol): -2067.2461968211