Molecule SMILES: CC1OC=NCC1=O
Rotational constants A, B, C (GHz): 2.86512, 2.32572, 1.50927
Dipole moment mu (Debye): 1.7271
Isotropic polarizability alpha (Bohr^3): 61.54
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 836.3289
Zero-point vibrational energy (Hartree): 0.118781
Internal energy at 0 K (Hartree): -399.826916
Internal energy at 298.15 K (Hartree): -399.819373
Enthalpy at 298.15 K (Hartree): -399.818429
Free energy at 298.15 K (Hartree): -399.860135
Heat capacity at 298.15 K (cal/mol K): 26.721
Atomization energy at 0 K (kcal/mol): -1492.295468134
Atomization energy at 298.15 K (kcal/mol): -1500.893596452
Atomization enthalpy at 298.15 K (kcal/mol): -1509.191147959
Atomization free energy at 298.15 K (kcal/mol): -1392.5052219