Molecule SMILES: CC1C=CC2CC1(C)C2
Rotational constants A, B, C (GHz): 2.21528, 1.94132, 1.30896
Dipole moment mu (Debye): 0.2079
Isotropic polarizability alpha (Bohr^3): 89.76
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1085.9304
Zero-point vibrational energy (Hartree): 0.207412
Internal energy at 0 K (Hartree): -351.163091
Internal energy at 298.15 K (Hartree): -351.154788
Enthalpy at 298.15 K (Hartree): -351.153843
Free energy at 298.15 K (Hartree): -351.195052
Heat capacity at 298.15 K (cal/mol K): 34.584
Atomization energy at 0 K (kcal/mol): -2220.3282723891
Atomization energy at 298.15 K (kcal/mol): -2235.5604258551
Atomization enthalpy at 298.15 K (kcal/mol): -2248.600690384
Atomization free energy at 298.15 K (kcal/mol): -2064.643289489