Molecule SMILES: O=C1C2C3C4C3C1CC24
Rotational constants A, B, C (GHz): 3.17302, 1.95644, 1.76404
Dipole moment mu (Debye): 3.0498
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 834.5677
Zero-point vibrational energy (Hartree): 0.139516
Internal energy at 0 K (Hartree): -384.685047
Internal energy at 298.15 K (Hartree): -384.679227
Enthalpy at 298.15 K (Hartree): -384.678283
Free energy at 298.15 K (Hartree): -384.715015
Heat capacity at 298.15 K (cal/mol K): 25.26
Atomization energy at 0 K (kcal/mol): -1784.703366972
Atomization energy at 298.15 K (kcal/mol): -1796.1616813121
Atomization enthalpy at 298.15 K (kcal/mol): -1805.64459732
Atomization free energy at 298.15 K (kcal/mol): -1667.6246202791