Molecule SMILES: C(C1CN1)C1=NON=C1
Rotational constants A, B, C (GHz): 5.2646, 0.9193, 0.81001
Dipole moment mu (Debye): 3.682
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1350.5622
Zero-point vibrational energy (Hartree): 0.125485
Internal energy at 0 K (Hartree): -433.995987
Internal energy at 298.15 K (Hartree): -433.988335
Enthalpy at 298.15 K (Hartree): -433.987391
Free energy at 298.15 K (Hartree): -434.02966
Heat capacity at 298.15 K (cal/mol K): 27.686
Atomization energy at 0 K (kcal/mol): -1533.665881486
Atomization energy at 298.15 K (kcal/mol): -1543.084164067
Atomization enthalpy at 298.15 K (kcal/mol): -1551.97408407
Atomization free energy at 298.15 K (kcal/mol): -1424.673215767