Molecule SMILES: CCC1=NC=CC(=N)O1
Rotational constants A, B, C (GHz): 2.87369, 1.34945, 0.97684
Dipole moment mu (Debye): 2.1052
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1210.9169
Zero-point vibrational energy (Hartree): 0.136939
Internal energy at 0 K (Hartree): -418.056106
Internal energy at 298.15 K (Hartree): -418.047861
Enthalpy at 298.15 K (Hartree): -418.046917
Free energy at 298.15 K (Hartree): -418.089698
Heat capacity at 298.15 K (cal/mol K): 30.388
Atomization energy at 0 K (kcal/mol): -1719.9952664011
Atomization energy at 298.15 K (kcal/mol): -1729.9306163981
Atomization enthalpy at 298.15 K (kcal/mol): -1739.413532406
Atomization free energy at 298.15 K (kcal/mol): -1604.5743984861