Molecule SMILES: CC1=NCC(O1)C#N
Rotational constants A, B, C (GHz): 4.54537, 1.47848, 1.25285
Dipole moment mu (Debye): 3.1796
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 953.9676
Zero-point vibrational energy (Hartree): 0.107708
Internal energy at 0 K (Hartree): -378.755457
Internal energy at 298.15 K (Hartree): -378.748
Enthalpy at 298.15 K (Hartree): -378.747056
Free energy at 298.15 K (Hartree): -378.787893
Heat capacity at 298.15 K (cal/mol K): 26.109
Atomization energy at 0 K (kcal/mol): -1435.525983922
Atomization energy at 298.15 K (kcal/mol): -1443.28952527
Atomization enthalpy at 298.15 K (kcal/mol): -1450.994080772
Atomization free energy at 298.15 K (kcal/mol): -1341.87779578