Molecule SMILES: O=C1C=CC2C3CC3C12
Rotational constants A, B, C (GHz): 2.92397, 1.77489, 1.40639
Dipole moment mu (Debye): 3.6063
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 942.8201
Zero-point vibrational energy (Hartree): 0.138122
Internal energy at 0 K (Hartree): -384.687784
Internal energy at 298.15 K (Hartree): -384.681092
Enthalpy at 298.15 K (Hartree): -384.680148
Free energy at 298.15 K (Hartree): -384.7188
Heat capacity at 298.15 K (cal/mol K): 27.283
Atomization energy at 0 K (kcal/mol): -1786.4208591051
Atomization energy at 298.15 K (kcal/mol): -1797.3319855971
Atomization enthalpy at 298.15 K (kcal/mol): -1806.814901605
Atomization free energy at 298.15 K (kcal/mol): -1669.9997418441