Molecule SMILES: O=C1CC2C3CC3C2O1
Rotational constants A, B, C (GHz): 3.50851, 1.46748, 1.37928
Dipole moment mu (Debye): 4.4874
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 973.7289
Zero-point vibrational energy (Hartree): 0.13834
Internal energy at 0 K (Hartree): -421.843458
Internal energy at 298.15 K (Hartree): -421.836771
Enthalpy at 298.15 K (Hartree): -421.835827
Free energy at 298.15 K (Hartree): -421.874686
Heat capacity at 298.15 K (cal/mol K): 27.024
Atomization energy at 0 K (kcal/mol): -1747.4318424081
Atomization energy at 298.15 K (kcal/mol): -1758.345478936
Atomization enthalpy at 298.15 K (kcal/mol): -1767.828394944
Atomization free energy at 298.15 K (kcal/mol): -1630.8877333831