Molecule SMILES: CC1=C(N)N=NOC1=O
Rotational constants A, B, C (GHz): 2.35343, 1.91483, 1.06315
Dipole moment mu (Debye): 6.1054
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 1042.3645
Zero-point vibrational energy (Hartree): 0.099479
Internal energy at 0 K (Hartree): -470.0005
Internal energy at 298.15 K (Hartree): -469.99216
Enthalpy at 298.15 K (Hartree): -469.991216
Free energy at 298.15 K (Hartree): -470.033507
Heat capacity at 298.15 K (cal/mol K): 30.405
Atomization energy at 0 K (kcal/mol): -1400.164596754
Atomization energy at 298.15 K (kcal/mol): -1407.373420146
Atomization enthalpy at 298.15 K (kcal/mol): -1415.077348139
Atomization free energy at 298.15 K (kcal/mol): -1303.868948141