Molecule SMILES: O=CC1=CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.86162, 1.32713, 1.17526
Dipole moment mu (Debye): 3.619
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1061.5963
Zero-point vibrational energy (Hartree): 0.137657
Internal energy at 0 K (Hartree): -384.6768
Internal energy at 298.15 K (Hartree): -384.669985
Enthalpy at 298.15 K (Hartree): -384.669041
Free energy at 298.15 K (Hartree): -384.708107
Heat capacity at 298.15 K (cal/mol K): 27.37
Atomization energy at 0 K (kcal/mol): -1779.5283002491
Atomization energy at 298.15 K (kcal/mol): -1790.362243134
Atomization enthalpy at 298.15 K (kcal/mol): -1799.845159142
Atomization free energy at 298.15 K (kcal/mol): -1663.289788107