Molecule SMILES: COCC12OC1CC2C
Rotational constants A, B, C (GHz): 2.79369, 1.06296, 0.94552
Dipole moment mu (Debye): 1.5135
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1378.5857
Zero-point vibrational energy (Hartree): 0.180378
Internal energy at 0 K (Hartree): -424.180955
Internal energy at 298.15 K (Hartree): -424.171299
Enthalpy at 298.15 K (Hartree): -424.170355
Free energy at 298.15 K (Hartree): -424.216004
Heat capacity at 298.15 K (cal/mol K): 35.102
Atomization energy at 0 K (kcal/mol): -1958.529007553
Atomization energy at 298.15 K (kcal/mol): -1971.133780836
Atomization enthalpy at 298.15 K (kcal/mol): -1982.988680864
Atomization free energy at 298.15 K (kcal/mol): -1817.6406868731