Molecule SMILES: CC1OCOC1C#N
Rotational constants A, B, C (GHz): 2.8478, 2.14392, 1.47176
Dipole moment mu (Debye): 3.9069
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 861.6633
Zero-point vibrational energy (Hartree): 0.118998
Internal energy at 0 K (Hartree): -399.809188
Internal energy at 298.15 K (Hartree): -399.801545
Enthalpy at 298.15 K (Hartree): -399.800601
Free energy at 298.15 K (Hartree): -399.841616
Heat capacity at 298.15 K (cal/mol K): 26.894
Atomization energy at 0 K (kcal/mol): -1481.1709885821
Atomization energy at 298.15 K (kcal/mol): -1489.706366
Atomization enthalpy at 298.15 K (kcal/mol): -1498.003917507
Atomization free energy at 298.15 K (kcal/mol): -1380.884382729