Molecule SMILES: OC12C3C4CC1C2(O)C34
Rotational constants A, B, C (GHz): 2.42522, 1.92126, 1.60637
Dipole moment mu (Debye): 2.4683
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 912.3139
Zero-point vibrational energy (Hartree): 0.136006
Internal energy at 0 K (Hartree): -421.765331
Internal energy at 298.15 K (Hartree): -421.758065
Enthalpy at 298.15 K (Hartree): -421.75712
Free energy at 298.15 K (Hartree): -421.796417
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1698.4064467651
Atomization energy at 298.15 K (kcal/mol): -1708.956755582
Atomization enthalpy at 298.15 K (kcal/mol): -1718.439044081
Atomization free energy at 298.15 K (kcal/mol): -1581.7732314621