Molecule SMILES: CC1=NOC(=N)C(=O)N1
Rotational constants A, B, C (GHz): 3.09119, 1.47149, 1.00319
Dipole moment mu (Debye): 4.8315
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1107.5463
Zero-point vibrational energy (Hartree): 0.10067
Internal energy at 0 K (Hartree): -470.013133
Internal energy at 298.15 K (Hartree): -470.005166
Enthalpy at 298.15 K (Hartree): -470.004222
Free energy at 298.15 K (Hartree): -470.046135
Heat capacity at 298.15 K (cal/mol K): 29.079
Atomization energy at 0 K (kcal/mol): -1408.091917951
Atomization energy at 298.15 K (kcal/mol): -1415.5348022
Atomization enthalpy at 298.15 K (kcal/mol): -1423.238730193
Atomization free energy at 298.15 K (kcal/mol): -1311.793131793