Molecule SMILES: O=C1C2CC3C4C3C1C24
Rotational constants A, B, C (GHz): 3.31401, 1.82681, 1.59791
Dipole moment mu (Debye): 3.2688
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 873.8436
Zero-point vibrational energy (Hartree): 0.138844
Internal energy at 0 K (Hartree): -384.669811
Internal energy at 298.15 K (Hartree): -384.663727
Enthalpy at 298.15 K (Hartree): -384.662783
Free energy at 298.15 K (Hartree): -384.700108
Heat capacity at 298.15 K (cal/mol K): 25.785
Atomization energy at 0 K (kcal/mol): -1775.142639848
Atomization energy at 298.15 K (kcal/mol): -1786.435291812
Atomization enthalpy at 298.15 K (kcal/mol): -1795.91820782
Atomization free energy at 298.15 K (kcal/mol): -1658.2703436161