Molecule SMILES: CC1OC=NC1C=O
Rotational constants A, B, C (GHz): 3.51143, 1.9336, 1.36674
Dipole moment mu (Debye): 1.6922
Isotropic polarizability alpha (Bohr^3): 61
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 871.291
Zero-point vibrational energy (Hartree): 0.118415
Internal energy at 0 K (Hartree): -399.82133
Internal energy at 298.15 K (Hartree): -399.813774
Enthalpy at 298.15 K (Hartree): -399.81283
Free energy at 298.15 K (Hartree): -399.854092
Heat capacity at 298.15 K (cal/mol K): 26.636
Atomization energy at 0 K (kcal/mol): -1488.79020286
Atomization energy at 298.15 K (kcal/mol): -1497.380173561
Atomization enthalpy at 298.15 K (kcal/mol): -1505.677725068
Atomization free energy at 298.15 K (kcal/mol): -1388.713185013