Molecule SMILES: O=CC1=CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.874, 1.37478, 1.17796
Dipole moment mu (Debye): 3.7473
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1045.9294
Zero-point vibrational energy (Hartree): 0.137686
Internal energy at 0 K (Hartree): -384.678226
Internal energy at 298.15 K (Hartree): -384.671411
Enthalpy at 298.15 K (Hartree): -384.670467
Free energy at 298.15 K (Hartree): -384.70953
Heat capacity at 298.15 K (cal/mol K): 27.356
Atomization energy at 0 K (kcal/mol): -1780.423128083
Atomization energy at 298.15 K (kcal/mol): -1791.2570709681
Atomization enthalpy at 298.15 K (kcal/mol): -1800.739986976
Atomization free energy at 298.15 K (kcal/mol): -1664.182733414