Molecule SMILES: NC(C#N)C1=NC=CO1
Rotational constants A, B, C (GHz): 3.26461, 1.20813, 1.04613
Dipole moment mu (Debye): 2.9745
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1132.2591
Zero-point vibrational energy (Hartree): 0.10273
Internal energy at 0 K (Hartree): -432.894513
Internal energy at 298.15 K (Hartree): -432.886592
Enthalpy at 298.15 K (Hartree): -432.885648
Free energy at 298.15 K (Hartree): -432.928077
Heat capacity at 298.15 K (cal/mol K): 28.146
Atomization energy at 0 K (kcal/mol): -1470.332653134
Atomization energy at 298.15 K (kcal/mol): -1477.805030306
Atomization enthalpy at 298.15 K (kcal/mol): -1485.508958299
Atomization free energy at 298.15 K (kcal/mol): -1374.642550706