Molecule SMILES: CC1=C(N)C(=N)OC=C1
Rotational constants A, B, C (GHz): 2.36225, 1.83611, 1.04072
Dipole moment mu (Debye): 2.4752
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.1826
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1112.3478
Zero-point vibrational energy (Hartree): 0.137086
Internal energy at 0 K (Hartree): -418.052405
Internal energy at 298.15 K (Hartree): -418.04407
Enthalpy at 298.15 K (Hartree): -418.043126
Free energy at 298.15 K (Hartree): -418.085091
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1717.672855592
Atomization energy at 298.15 K (kcal/mol): -1727.551729779
Atomization enthalpy at 298.15 K (kcal/mol): -1737.034645787
Atomization free energy at 298.15 K (kcal/mol): -1601.683464523