Molecule SMILES: OCC1=NOC=NC1=N
Rotational constants A, B, C (GHz): 2.72703, 1.53873, 0.99036
Dipole moment mu (Debye): 2.5705
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1100.8028
Zero-point vibrational energy (Hartree): 0.101079
Internal energy at 0 K (Hartree): -469.976171
Internal energy at 298.15 K (Hartree): -469.968243
Enthalpy at 298.15 K (Hartree): -469.967299
Free energy at 298.15 K (Hartree): -470.009226
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1384.8979302931
Atomization energy at 298.15 K (kcal/mol): -1392.365287393
Atomization enthalpy at 298.15 K (kcal/mol): -1400.069215386
Atomization free energy at 298.15 K (kcal/mol): -1288.632402112