Molecule SMILES: OC1C2NC2C=C1C#N
Rotational constants A, B, C (GHz): 3.28369, 1.3904, 1.08447
Dipole moment mu (Debye): 6.3258
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1067.209
Zero-point vibrational energy (Hartree): 0.114538
Internal energy at 0 K (Hartree): -416.797533
Internal energy at 298.15 K (Hartree): -416.790135
Enthalpy at 298.15 K (Hartree): -416.789191
Free energy at 298.15 K (Hartree): -416.829525
Heat capacity at 298.15 K (cal/mol K): 28.35
Atomization energy at 0 K (kcal/mol): -1558.081001658
Atomization energy at 298.15 K (kcal/mol): -1566.7707462901
Atomization enthalpy at 298.15 K (kcal/mol): -1575.067670288
Atomization free energy at 298.15 K (kcal/mol): -1455.027081115