Molecule SMILES: CC1=NOC(OC=N)=N1
Rotational constants A, B, C (GHz): 7.26333, 0.87785, 0.78702
Dipole moment mu (Debye): 1.7001
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1383.9779
Zero-point vibrational energy (Hartree): 0.100193
Internal energy at 0 K (Hartree): -470.006943
Internal energy at 298.15 K (Hartree): -469.998637
Enthalpy at 298.15 K (Hartree): -469.997693
Free energy at 298.15 K (Hartree): -470.04175
Heat capacity at 298.15 K (cal/mol K): 28.312
Atomization energy at 0 K (kcal/mol): -1404.207637241
Atomization energy at 298.15 K (kcal/mol): -1411.437795939
Atomization enthalpy at 298.15 K (kcal/mol): -1419.141723932
Atomization free energy at 298.15 K (kcal/mol): -1309.041504828