Molecule SMILES: CN=C1NC(=N)OC1C
Rotational constants A, B, C (GHz): 2.41626, 1.43597, 0.95038
Dipole moment mu (Debye): 1.0604
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1241.7568
Zero-point vibrational energy (Hartree): 0.147644
Internal energy at 0 K (Hartree): -435.308539
Internal energy at 298.15 K (Hartree): -435.299326
Enthalpy at 298.15 K (Hartree): -435.298382
Free energy at 298.15 K (Hartree): -435.343076
Heat capacity at 298.15 K (cal/mol K): 33.075
Atomization energy at 0 K (kcal/mol): -1729.45245454
Atomization energy at 298.15 K (kcal/mol): -1739.66830106
Atomization enthalpy at 298.15 K (kcal/mol): -1749.744213073
Atomization free energy at 298.15 K (kcal/mol): -1607.630994825