Molecule SMILES: CCC1=NON=NC1=N
Rotational constants A, B, C (GHz): 2.75374, 1.48888, 0.97789
Dipole moment mu (Debye): 1.8838
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0923
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1149.9886
Zero-point vibrational energy (Hartree): 0.110668
Internal energy at 0 K (Hartree): -450.03873
Internal energy at 298.15 K (Hartree): -450.030443
Enthalpy at 298.15 K (Hartree): -450.029498
Free energy at 298.15 K (Hartree): -450.072497
Heat capacity at 298.15 K (cal/mol K): 29.945
Atomization energy at 0 K (kcal/mol): -1411.883327329
Atomization energy at 298.15 K (kcal/mol): -1420.013961442
Atomization enthalpy at 298.15 K (kcal/mol): -1428.310257931
Atomization free energy at 298.15 K (kcal/mol): -1309.327021423