Molecule SMILES: OCC1=NCC(=N)N1
Rotational constants A, B, C (GHz): 4.48156, 1.44425, 1.13465
Dipole moment mu (Debye): 2.7625
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1008.0806
Zero-point vibrational energy (Hartree): 0.120257
Internal energy at 0 K (Hartree): -396.000749
Internal energy at 298.15 K (Hartree): -395.993188
Enthalpy at 298.15 K (Hartree): -395.992244
Free energy at 298.15 K (Hartree): -396.032974
Heat capacity at 298.15 K (cal/mol K): 27.646
Atomization energy at 0 K (kcal/mol): -1440.502130292
Atomization energy at 298.15 K (kcal/mol): -1449.088335939
Atomization enthalpy at 298.15 K (kcal/mol): -1457.385887446
Atomization free energy at 298.15 K (kcal/mol): -1339.727949946