Molecule SMILES: C1C2N1CC1=C2ON=N1
Rotational constants A, B, C (GHz): 3.11166, 1.47347, 1.09527
Dipole moment mu (Debye): 2.9639
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1040.5907
Zero-point vibrational energy (Hartree): 0.101777
Internal energy at 0 K (Hartree): -432.837565
Internal energy at 298.15 K (Hartree): -432.830334
Enthalpy at 298.15 K (Hartree): -432.82939
Free energy at 298.15 K (Hartree): -432.869613
Heat capacity at 298.15 K (cal/mol K): 26.814
Atomization energy at 0 K (kcal/mol): -1434.597270602
Atomization energy at 298.15 K (kcal/mol): -1442.502628984
Atomization enthalpy at 298.15 K (kcal/mol): -1450.206556977
Atomization free energy at 298.15 K (kcal/mol): -1337.95586453