Molecule SMILES: CC1=NOC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.19826, 1.46286, 1.00998
Dipole moment mu (Debye): 1.0189
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0752
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1098.1738
Zero-point vibrational energy (Hartree): 0.100786
Internal energy at 0 K (Hartree): -470.023221
Internal energy at 298.15 K (Hartree): -470.015301
Enthalpy at 298.15 K (Hartree): -470.014357
Free energy at 298.15 K (Hartree): -470.056022
Heat capacity at 298.15 K (cal/mol K): 29.024
Atomization energy at 0 K (kcal/mol): -1414.422228743
Atomization energy at 298.15 K (kcal/mol): -1421.894605915
Atomization enthalpy at 298.15 K (kcal/mol): -1429.598533908
Atomization free energy at 298.15 K (kcal/mol): -1317.997313276