Molecule SMILES: CC12OCC3C1C=CC23
Rotational constants A, B, C (GHz): 2.72222, 2.06289, 1.54671
Dipole moment mu (Debye): 1.013
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 919.2844
Zero-point vibrational energy (Hartree): 0.160955
Internal energy at 0 K (Hartree): -385.868817
Internal energy at 298.15 K (Hartree): -385.861905
Enthalpy at 298.15 K (Hartree): -385.860961
Free energy at 298.15 K (Hartree): -385.899485
Heat capacity at 298.15 K (cal/mol K): 29.379
Atomization energy at 0 K (kcal/mol): -1899.678075988
Atomization energy at 298.15 K (kcal/mol): -1912.228255988
Atomization enthalpy at 298.15 K (kcal/mol): -1922.897164006
Atomization free energy at 298.15 K (kcal/mol): -1769.667623823