Molecule SMILES: OC1C=CC2COCC12
Rotational constants A, B, C (GHz): 2.45036, 1.92753, 1.39205
Dipole moment mu (Debye): 2.331
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 975.0272
Zero-point vibrational energy (Hartree): 0.162763
Internal energy at 0 K (Hartree): -423.038875
Internal energy at 298.15 K (Hartree): -423.031673
Enthalpy at 298.15 K (Hartree): -423.030729
Free energy at 298.15 K (Hartree): -423.070457
Heat capacity at 298.15 K (cal/mol K): 29.192
Atomization energy at 0 K (kcal/mol): -1869.7151487471
Atomization energy at 298.15 K (kcal/mol): -1882.0827236281
Atomization enthalpy at 298.15 K (kcal/mol): -1892.751631646
Atomization free energy at 298.15 K (kcal/mol): -1740.022216136