Molecule SMILES: O=C1C2CC3C2C=CC13
Rotational constants A, B, C (GHz): 2.53812, 2.27626, 1.66065
Dipole moment mu (Debye): 2.9239
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 858.3456
Zero-point vibrational energy (Hartree): 0.139291
Internal energy at 0 K (Hartree): -384.695008
Internal energy at 298.15 K (Hartree): -384.688908
Enthalpy at 298.15 K (Hartree): -384.687964
Free energy at 298.15 K (Hartree): -384.725172
Heat capacity at 298.15 K (cal/mol K): 26.093
Atomization energy at 0 K (kcal/mol): -1790.953984121
Atomization energy at 298.15 K (kcal/mol): -1802.2365959411
Atomization enthalpy at 298.15 K (kcal/mol): -1811.719511949
Atomization free energy at 298.15 K (kcal/mol): -1673.998229192