Molecule SMILES: CC1C(=O)NC1(C)C#C
Rotational constants A, B, C (GHz): 2.3825, 1.31297, 1.12289
Dipole moment mu (Debye): 3.4044
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1178.3406
Zero-point vibrational energy (Hartree): 0.14482
Internal energy at 0 K (Hartree): -401.944101
Internal energy at 298.15 K (Hartree): -401.934468
Enthalpy at 298.15 K (Hartree): -401.933524
Free energy at 298.15 K (Hartree): -401.978352
Heat capacity at 298.15 K (cal/mol K): 35.771
Atomization energy at 0 K (kcal/mol): -1798.3152922
Atomization energy at 298.15 K (kcal/mol): -1808.268839958
Atomization enthalpy at 298.15 K (kcal/mol): -1818.344751971
Atomization free energy at 298.15 K (kcal/mol): -1676.930578749