Molecule SMILES: CC12C=CC3C1C2C3=O
Rotational constants A, B, C (GHz): 3.15574, 1.65053, 1.33319
Dipole moment mu (Debye): 3.4344
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 981.6826
Zero-point vibrational energy (Hartree): 0.13632
Internal energy at 0 K (Hartree): -384.686304
Internal energy at 298.15 K (Hartree): -384.679113
Enthalpy at 298.15 K (Hartree): -384.678169
Free energy at 298.15 K (Hartree): -384.717544
Heat capacity at 298.15 K (cal/mol K): 29.151
Atomization energy at 0 K (kcal/mol): -1785.4921457851
Atomization energy at 298.15 K (kcal/mol): -1796.0901452861
Atomization enthalpy at 298.15 K (kcal/mol): -1805.573061294
Atomization free energy at 298.15 K (kcal/mol): -1669.21159054