Molecule SMILES: OC(C=O)C1=CNN=N1
Rotational constants A, B, C (GHz): 3.93008, 1.08018, 0.95324
Dipole moment mu (Debye): 2.8431
Isotropic polarizability alpha (Bohr^3): 63.77
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1179.5633
Zero-point vibrational energy (Hartree): 0.101405
Internal energy at 0 K (Hartree): -470.0046
Internal energy at 298.15 K (Hartree): -469.996858
Enthalpy at 298.15 K (Hartree): -469.995914
Free energy at 298.15 K (Hartree): -470.037848
Heat capacity at 298.15 K (cal/mol K): 27.738
Atomization energy at 0 K (kcal/mol): -1402.7373836541
Atomization energy at 298.15 K (kcal/mol): -1410.321457428
Atomization enthalpy at 298.15 K (kcal/mol): -1418.0253854211
Atomization free energy at 298.15 K (kcal/mol): -1306.59296471