Molecule SMILES: O=CNC(C#N)C1CC1
Rotational constants A, B, C (GHz): 1.78285, 1.5151, 0.91702
Dipole moment mu (Debye): 3.2558
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1265.1435
Zero-point vibrational energy (Hartree): 0.135689
Internal energy at 0 K (Hartree): -418.028342
Internal energy at 298.15 K (Hartree): -418.019185
Enthalpy at 298.15 K (Hartree): -418.018241
Free energy at 298.15 K (Hartree): -418.063303
Heat capacity at 298.15 K (cal/mol K): 32.312
Atomization energy at 0 K (kcal/mol): -1702.573106525
Atomization energy at 298.15 K (kcal/mol): -1711.936168314
Atomization enthalpy at 298.15 K (kcal/mol): -1721.419084322
Atomization free energy at 298.15 K (kcal/mol): -1588.0112984311