Molecule SMILES: CC1OC(N)=NC1C
Rotational constants A, B, C (GHz): 3.30224, 1.8292, 1.3303
Dipole moment mu (Debye): 1.5771
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 963.2006
Zero-point vibrational energy (Hartree): 0.154768
Internal energy at 0 K (Hartree): -381.158262
Internal energy at 298.15 K (Hartree): -381.150079
Enthalpy at 298.15 K (Hartree): -381.149135
Free energy at 298.15 K (Hartree): -381.190627
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1687.604506839
Atomization energy at 298.15 K (kcal/mol): -1698.466687629
Atomization enthalpy at 298.15 K (kcal/mol): -1708.543227151
Atomization free energy at 298.15 K (kcal/mol): -1567.169842014