Molecule SMILES: OCC1=NC(=N)NN=C1
Rotational constants A, B, C (GHz): 2.97312, 1.32771, 0.9231
Dipole moment mu (Debye): 4.4865
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1191.645
Zero-point vibrational energy (Hartree): 0.113462
Internal energy at 0 K (Hartree): -450.111749
Internal energy at 298.15 K (Hartree): -450.10359
Enthalpy at 298.15 K (Hartree): -450.102646
Free energy at 298.15 K (Hartree): -450.145217
Heat capacity at 298.15 K (cal/mol K): 29.519
Atomization energy at 0 K (kcal/mol): -1457.703407
Atomization energy at 298.15 K (kcal/mol): -1465.914362265
Atomization enthalpy at 298.15 K (kcal/mol): -1474.211286263
Atomization free energy at 298.15 K (kcal/mol): -1354.959475903