Molecule SMILES: OCC1=NC=NNC1=N
Rotational constants A, B, C (GHz): 2.72404, 1.53357, 0.9871
Dipole moment mu (Debye): 3.3691
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1115.9705
Zero-point vibrational energy (Hartree): 0.114366
Internal energy at 0 K (Hartree): -450.125934
Internal energy at 298.15 K (Hartree): -450.118144
Enthalpy at 298.15 K (Hartree): -450.1172
Free energy at 298.15 K (Hartree): -450.15851
Heat capacity at 298.15 K (cal/mol K): 28.998
Atomization energy at 0 K (kcal/mol): -1466.604622165
Atomization energy at 298.15 K (kcal/mol): -1475.047128251
Atomization enthalpy at 298.15 K (kcal/mol): -1483.344052249
Atomization free energy at 298.15 K (kcal/mol): -1363.30095304