Molecule SMILES: CN1C(=O)CC1(C)C#C
Rotational constants A, B, C (GHz): 2.39796, 1.29065, 1.22208
Dipole moment mu (Debye): 3.5364
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1150.51
Zero-point vibrational energy (Hartree): 0.144865
Internal energy at 0 K (Hartree): -401.943375
Internal energy at 298.15 K (Hartree): -401.933695
Enthalpy at 298.15 K (Hartree): -401.932751
Free energy at 298.15 K (Hartree): -401.977819
Heat capacity at 298.15 K (cal/mol K): 35.207
Atomization energy at 0 K (kcal/mol): -1797.859720666
Atomization energy at 298.15 K (kcal/mol): -1807.783775501
Atomization enthalpy at 298.15 K (kcal/mol): -1817.859687514
Atomization free energy at 298.15 K (kcal/mol): -1676.596116452