Molecule SMILES: O=C1C2CC3C=CC1C23
Rotational constants A, B, C (GHz): 2.81532, 1.94335, 1.49687
Dipole moment mu (Debye): 2.8671
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 905.8087
Zero-point vibrational energy (Hartree): 0.138363
Internal energy at 0 K (Hartree): -384.691562
Internal energy at 298.15 K (Hartree): -384.685075
Enthalpy at 298.15 K (Hartree): -384.68413
Free energy at 298.15 K (Hartree): -384.722344
Heat capacity at 298.15 K (cal/mol K): 26.661
Atomization energy at 0 K (kcal/mol): -1788.791588107
Atomization energy at 298.15 K (kcal/mol): -1799.831353944
Atomization enthalpy at 298.15 K (kcal/mol): -1809.313642443
Atomization free energy at 298.15 K (kcal/mol): -1672.2236337401