Molecule SMILES: CC1C2OC=NC2C1=O
Rotational constants A, B, C (GHz): 2.49576, 1.84647, 1.32124
Dipole moment mu (Debye): 3.2895
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 970.1175
Zero-point vibrational energy (Hartree): 0.124743
Internal energy at 0 K (Hartree): -437.903418
Internal energy at 298.15 K (Hartree): -437.895799
Enthalpy at 298.15 K (Hartree): -437.894854
Free energy at 298.15 K (Hartree): -437.935998
Heat capacity at 298.15 K (cal/mol K): 28.209
Atomization energy at 0 K (kcal/mol): -1636.453110704
Atomization energy at 298.15 K (kcal/mol): -1645.892728591
Atomization enthalpy at 298.15 K (kcal/mol): -1654.782021085
Atomization free energy at 298.15 K (kcal/mol): -1527.134767814