Molecule SMILES: OC1CC2C3CC3C=C12
Rotational constants A, B, C (GHz): 3.42089, 1.39462, 1.2156
Dipole moment mu (Debye): 1.4599
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1072.7808
Zero-point vibrational energy (Hartree): 0.16083
Internal energy at 0 K (Hartree): -385.851726
Internal energy at 298.15 K (Hartree): -385.844288
Enthalpy at 298.15 K (Hartree): -385.843344
Free energy at 298.15 K (Hartree): -385.883367
Heat capacity at 298.15 K (cal/mol K): 30.402
Atomization energy at 0 K (kcal/mol): -1888.953319669
Atomization energy at 298.15 K (kcal/mol): -1901.173429935
Atomization enthalpy at 298.15 K (kcal/mol): -1911.842337953
Atomization free energy at 298.15 K (kcal/mol): -1759.5534337611