Molecule SMILES: CC1OC2=NNN=C2O1
Rotational constants A, B, C (GHz): 4.61312, 1.39375, 1.13376
Dipole moment mu (Debye): 1.9957
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1017.9736
Zero-point vibrational energy (Hartree): 0.102445
Internal energy at 0 K (Hartree): -469.981578
Internal energy at 298.15 K (Hartree): -469.974395
Enthalpy at 298.15 K (Hartree): -469.97345
Free energy at 298.15 K (Hartree): -470.013788
Heat capacity at 298.15 K (cal/mol K): 26.674
Atomization energy at 0 K (kcal/mol): -1388.290871456
Atomization energy at 298.15 K (kcal/mol): -1396.2257227611
Atomization enthalpy at 298.15 K (kcal/mol): -1403.9290232451
Atomization free energy at 298.15 K (kcal/mol): -1291.4950981701