Molecule SMILES: COC1C(O)CC1C#N
Rotational constants A, B, C (GHz): 2.31237, 1.38067, 0.97843
Dipole moment mu (Debye): 3.6539
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1216.0669
Zero-point vibrational energy (Hartree): 0.146836
Internal energy at 0 K (Hartree): -439.072566
Internal energy at 298.15 K (Hartree): -439.063354
Enthalpy at 298.15 K (Hartree): -439.062409
Free energy at 298.15 K (Hartree): -439.107069
Heat capacity at 298.15 K (cal/mol K): 33.238
Atomization energy at 0 K (kcal/mol): -1742.2523831221
Atomization energy at 298.15 K (kcal/mol): -1752.4694846601
Atomization enthalpy at 298.15 K (kcal/mol): -1762.544769164
Atomization free energy at 298.15 K (kcal/mol): -1620.7697782671