Molecule SMILES: CCC1=NC=NOC1=N
Rotational constants A, B, C (GHz): 2.76858, 1.48169, 0.97658
Dipole moment mu (Debye): 1.3553
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.086
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1166.477
Zero-point vibrational energy (Hartree): 0.123976
Internal energy at 0 K (Hartree): -434.051266
Internal energy at 298.15 K (Hartree): -434.043033
Enthalpy at 298.15 K (Hartree): -434.042089
Free energy at 298.15 K (Hartree): -434.084778
Heat capacity at 298.15 K (cal/mol K): 29.933
Atomization energy at 0 K (kcal/mol): -1568.353951497
Atomization energy at 298.15 K (kcal/mol): -1577.407651349
Atomization enthalpy at 298.15 K (kcal/mol): -1586.297571352
Atomization free energy at 298.15 K (kcal/mol): -1459.260256829