Molecule SMILES: C1CC1OC=NCC=O
Rotational constants A, B, C (GHz): 7.6238, 0.52475, 0.51856
Dipole moment mu (Debye): 4.1884
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 2089.0941
Zero-point vibrational energy (Hartree): 0.144295
Internal energy at 0 K (Hartree): -439.065055
Internal energy at 298.15 K (Hartree): -439.05538
Enthalpy at 298.15 K (Hartree): -439.054436
Free energy at 298.15 K (Hartree): -439.101869
Heat capacity at 298.15 K (cal/mol K): 33.165
Atomization energy at 0 K (kcal/mol): -1737.539163023
Atomization energy at 298.15 K (kcal/mol): -1747.465727894
Atomization enthalpy at 298.15 K (kcal/mol): -1757.541639907
Atomization free energy at 298.15 K (kcal/mol): -1617.506731467