Molecule SMILES: CC1CNC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.07881, 1.68324, 1.11092
Dipole moment mu (Debye): 3.8632
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1131.8813
Zero-point vibrational energy (Hartree): 0.147597
Internal energy at 0 K (Hartree): -401.964867
Internal energy at 298.15 K (Hartree): -401.955961
Enthalpy at 298.15 K (Hartree): -401.955017
Free energy at 298.15 K (Hartree): -401.998435
Heat capacity at 298.15 K (cal/mol K): 33.388
Atomization energy at 0 K (kcal/mol): -1811.3461440941
Atomization energy at 298.15 K (kcal/mol): -1821.755890895
Atomization enthalpy at 298.15 K (kcal/mol): -1831.831802908
Atomization free energy at 298.15 K (kcal/mol): -1689.532841996