Molecule SMILES: OCC1=NNC(=N)N=C1
Rotational constants A, B, C (GHz): 4.96988, 1.03895, 0.86393
Dipole moment mu (Debye): 4.3617
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.1456
Electronic spatial extent r2 (Bohr^2): 1263.917
Zero-point vibrational energy (Hartree): 0.11387
Internal energy at 0 K (Hartree): -450.117009
Internal energy at 298.15 K (Hartree): -450.108815
Enthalpy at 298.15 K (Hartree): -450.107871
Free energy at 298.15 K (Hartree): -450.151188
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1461.00410434
Atomization energy at 298.15 K (kcal/mol): -1469.19309679
Atomization enthalpy at 298.15 K (kcal/mol): -1477.490020788
Atomization free energy at 298.15 K (kcal/mol): -1358.706332142