Molecule SMILES: O=C1C2C3CC4C3C1C24
Rotational constants A, B, C (GHz): 4.18414, 1.6255, 1.49894
Dipole moment mu (Debye): 3.232
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 896.3556
Zero-point vibrational energy (Hartree): 0.13911
Internal energy at 0 K (Hartree): -384.659096
Internal energy at 298.15 K (Hartree): -384.653229
Enthalpy at 298.15 K (Hartree): -384.652284
Free energy at 298.15 K (Hartree): -384.689166
Heat capacity at 298.15 K (cal/mol K): 25.18
Atomization energy at 0 K (kcal/mol): -1768.418880913
Atomization energy at 298.15 K (kcal/mol): -1779.84770233
Atomization enthalpy at 298.15 K (kcal/mol): -1789.329990829
Atomization free energy at 298.15 K (kcal/mol): -1651.4041401381