Molecule SMILES: OC12CC(C1)C=CC=C2
Rotational constants A, B, C (GHz): 2.82447, 1.73686, 1.29268
Dipole moment mu (Debye): 1.0894
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1009.7319
Zero-point vibrational energy (Hartree): 0.161468
Internal energy at 0 K (Hartree): -385.888482
Internal energy at 298.15 K (Hartree): -385.881105
Enthalpy at 298.15 K (Hartree): -385.880161
Free energy at 298.15 K (Hartree): -385.91962
Heat capacity at 298.15 K (cal/mol K): 30.938
Atomization energy at 0 K (kcal/mol): -1912.0180404731
Atomization energy at 298.15 K (kcal/mol): -1924.2764287881
Atomization enthalpy at 298.15 K (kcal/mol): -1934.945336806
Atomization free energy at 298.15 K (kcal/mol): -1782.3025175381