Molecule SMILES: CN1C=NC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.35884, 1.50172, 1.04453
Dipole moment mu (Debye): 4.4612
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1066.4601
Zero-point vibrational energy (Hartree): 0.102046
Internal energy at 0 K (Hartree): -470.069085
Internal energy at 298.15 K (Hartree): -470.06127
Enthalpy at 298.15 K (Hartree): -470.060326
Free energy at 298.15 K (Hartree): -470.102176
Heat capacity at 298.15 K (cal/mol K): 27.734
Atomization energy at 0 K (kcal/mol): -1443.202301519
Atomization energy at 298.15 K (kcal/mol): -1450.740567136
Atomization enthalpy at 298.15 K (kcal/mol): -1458.444495129
Atomization free energy at 298.15 K (kcal/mol): -1346.959363662