Molecule SMILES: CN1N=CC(OC=N)=N1
Rotational constants A, B, C (GHz): 4.89197, 0.95027, 0.8022
Dipole moment mu (Debye): 3.4693
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1363.358
Zero-point vibrational energy (Hartree): 0.113446
Internal energy at 0 K (Hartree): -450.122946
Internal energy at 298.15 K (Hartree): -450.114506
Enthalpy at 298.15 K (Hartree): -450.113561
Free energy at 298.15 K (Hartree): -450.157753
Heat capacity at 298.15 K (cal/mol K): 28.64
Atomization energy at 0 K (kcal/mol): -1464.729625273
Atomization energy at 298.15 K (kcal/mol): -1472.764250509
Atomization enthalpy at 298.15 K (kcal/mol): -1481.060546998
Atomization free energy at 298.15 K (kcal/mol): -1362.825928727