Molecule SMILES: N=C1OCOC1CC#N
Rotational constants A, B, C (GHz): 3.35728, 1.12186, 0.87194
Dipole moment mu (Debye): 4.1439
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1243.773
Zero-point vibrational energy (Hartree): 0.113434
Internal energy at 0 K (Hartree): -453.969292
Internal energy at 298.15 K (Hartree): -453.961233
Enthalpy at 298.15 K (Hartree): -453.960289
Free energy at 298.15 K (Hartree): -454.002884
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1529.185467226
Atomization energy at 298.15 K (kcal/mol): -1537.4598009
Atomization enthalpy at 298.15 K (kcal/mol): -1545.756724898
Atomization free energy at 298.15 K (kcal/mol): -1426.879537411