Molecule SMILES: CN=C1NC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.8126, 1.17279, 0.90188
Dipole moment mu (Debye): 3.3686
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1248.2125
Zero-point vibrational energy (Hartree): 0.125577
Internal energy at 0 K (Hartree): -434.100899
Internal energy at 298.15 K (Hartree): -434.092622
Enthalpy at 298.15 K (Hartree): -434.091678
Free energy at 298.15 K (Hartree): -434.134552
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1599.499105694
Atomization energy at 298.15 K (kcal/mol): -1608.52519515
Atomization enthalpy at 298.15 K (kcal/mol): -1617.415115153
Atomization free energy at 298.15 K (kcal/mol): -1490.493889795