Molecule SMILES: OC1CN(C1)C(=N)C=O
Rotational constants A, B, C (GHz): 4.23918, 0.87538, 0.77326
Dipole moment mu (Debye): 2.5404
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1425.4811
Zero-point vibrational energy (Hartree): 0.134953
Internal energy at 0 K (Hartree): -455.126491
Internal energy at 298.15 K (Hartree): -455.117506
Enthalpy at 298.15 K (Hartree): -455.116562
Free energy at 298.15 K (Hartree): -455.161056
Heat capacity at 298.15 K (cal/mol K): 31.979
Atomization energy at 0 K (kcal/mol): -1627.486634603
Atomization energy at 298.15 K (kcal/mol): -1636.9570004311
Atomization enthalpy at 298.15 K (kcal/mol): -1646.439916439
Atomization free energy at 298.15 K (kcal/mol): -1512.420309273