Molecule SMILES: COC1C2OC2C1C#N
Rotational constants A, B, C (GHz): 2.08128, 1.81454, 1.15844
Dipole moment mu (Debye): 5.3192
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1066.0462
Zero-point vibrational energy (Hartree): 0.123122
Internal energy at 0 K (Hartree): -437.837715
Internal energy at 298.15 K (Hartree): -437.829378
Enthalpy at 298.15 K (Hartree): -437.828434
Free energy at 298.15 K (Hartree): -437.87105
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1595.2238868771
Atomization energy at 298.15 K (kcal/mol): -1604.2129533021
Atomization enthalpy at 298.15 K (kcal/mol): -1613.102873305
Atomization free energy at 298.15 K (kcal/mol): -1486.379313282