Molecule SMILES: OCC1=NNC(=N)C=C1
Rotational constants A, B, C (GHz): 4.78625, 1.01929, 0.84475
Dipole moment mu (Debye): 3.3086
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1303.1442
Zero-point vibrational energy (Hartree): 0.125617
Internal energy at 0 K (Hartree): -434.066044
Internal energy at 298.15 K (Hartree): -434.0578
Enthalpy at 298.15 K (Hartree): -434.056856
Free energy at 298.15 K (Hartree): -434.099475
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1577.627279499
Atomization energy at 298.15 K (kcal/mol): -1586.674076752
Atomization enthalpy at 298.15 K (kcal/mol): -1595.563996755
Atomization free energy at 298.15 K (kcal/mol): -1468.4827566021