Molecule SMILES: CC1=C(N)OC(=N)C=N1
Rotational constants A, B, C (GHz): 3.04427, 1.47343, 0.99978
Dipole moment mu (Debye): 4.7954
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1486
Electronic spatial extent r2 (Bohr^2): 1140.6554
Zero-point vibrational energy (Hartree): 0.12434
Internal energy at 0 K (Hartree): -434.098771
Internal energy at 298.15 K (Hartree): -434.090307
Enthalpy at 298.15 K (Hartree): -434.089363
Free energy at 298.15 K (Hartree): -434.131892
Heat capacity at 298.15 K (cal/mol K): 31.705
Atomization energy at 0 K (kcal/mol): -1598.163766542
Atomization energy at 298.15 K (kcal/mol): -1607.072511815
Atomization enthalpy at 298.15 K (kcal/mol): -1615.962431818
Atomization free energy at 298.15 K (kcal/mol): -1488.824715855