Molecule SMILES: OC12CC3C(CC=C1)C23
Rotational constants A, B, C (GHz): 2.6217, 1.95567, 1.41694
Dipole moment mu (Debye): 1.2118
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 962.0675
Zero-point vibrational energy (Hartree): 0.160913
Internal energy at 0 K (Hartree): -385.868862
Internal energy at 298.15 K (Hartree): -385.861617
Enthalpy at 298.15 K (Hartree): -385.860673
Free energy at 298.15 K (Hartree): -385.899939
Heat capacity at 298.15 K (cal/mol K): 30.452
Atomization energy at 0 K (kcal/mol): -1899.706313893
Atomization energy at 298.15 K (kcal/mol): -1912.047533396
Atomization enthalpy at 298.15 K (kcal/mol): -1922.716441414
Atomization free energy at 298.15 K (kcal/mol): -1769.9525129091