Molecule SMILES: CC1NC(=O)C1(C)C#C
Rotational constants A, B, C (GHz): 1.92355, 1.59693, 1.21323
Dipole moment mu (Debye): 3.7643
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1134.642
Zero-point vibrational energy (Hartree): 0.145055
Internal energy at 0 K (Hartree): -401.944121
Internal energy at 298.15 K (Hartree): -401.934447
Enthalpy at 298.15 K (Hartree): -401.933503
Free energy at 298.15 K (Hartree): -401.978344
Heat capacity at 298.15 K (cal/mol K): 35.705
Atomization energy at 0 K (kcal/mol): -1798.32784238
Atomization energy at 298.15 K (kcal/mol): -1808.255662269
Atomization enthalpy at 298.15 K (kcal/mol): -1818.331574282
Atomization free energy at 298.15 K (kcal/mol): -1676.925558677