Molecule SMILES: O=C1CC2CC3C(O1)C23
Rotational constants A, B, C (GHz): 3.32077, 1.64005, 1.38203
Dipole moment mu (Debye): 4.5386
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 948.1798
Zero-point vibrational energy (Hartree): 0.138518
Internal energy at 0 K (Hartree): -421.839039
Internal energy at 298.15 K (Hartree): -421.832407
Enthalpy at 298.15 K (Hartree): -421.831462
Free energy at 298.15 K (Hartree): -421.870109
Heat capacity at 298.15 K (cal/mol K): 26.931
Atomization energy at 0 K (kcal/mol): -1744.6588801371
Atomization energy at 298.15 K (kcal/mol): -1755.60702966
Atomization enthalpy at 298.15 K (kcal/mol): -1765.089318159
Atomization free energy at 298.15 K (kcal/mol): -1628.01562469