Molecule SMILES: O=C1NCC=CC1C#N
Rotational constants A, B, C (GHz): 2.47467, 1.57966, 1.08311
Dipole moment mu (Debye): 6.5105
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1082.5396
Zero-point vibrational energy (Hartree): 0.114589
Internal energy at 0 K (Hartree): -416.859719
Internal energy at 298.15 K (Hartree): -416.851836
Enthalpy at 298.15 K (Hartree): -416.850892
Free energy at 298.15 K (Hartree): -416.893169
Heat capacity at 298.15 K (cal/mol K): 28.607
Atomization energy at 0 K (kcal/mol): -1597.103276332
Atomization energy at 298.15 K (kcal/mol): -1605.4886790991
Atomization enthalpy at 298.15 K (kcal/mol): -1613.785603097
Atomization free energy at 298.15 K (kcal/mol): -1494.964263911