Molecule SMILES: OCCN1C=NCC1=N
Rotational constants A, B, C (GHz): 2.7278, 1.30297, 0.97106
Dipole moment mu (Debye): 2.061
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1219.9127
Zero-point vibrational energy (Hartree): 0.148958
Internal energy at 0 K (Hartree): -435.284117
Internal energy at 298.15 K (Hartree): -435.275307
Enthalpy at 298.15 K (Hartree): -435.274363
Free energy at 298.15 K (Hartree): -435.318692
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1714.127429742
Atomization energy at 298.15 K (kcal/mol): -1724.596162389
Atomization enthalpy at 298.15 K (kcal/mol): -1734.672074402
Atomization free energy at 298.15 K (kcal/mol): -1592.329815369