Molecule SMILES: O=CC1(CC(=O)N1)C#C
Rotational constants A, B, C (GHz): 2.37197, 1.42654, 1.04691
Dipole moment mu (Debye): 3.9346
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1117.7937
Zero-point vibrational energy (Hartree): 0.097882
Internal energy at 0 K (Hartree): -436.672332
Internal energy at 298.15 K (Hartree): -436.663679
Enthalpy at 298.15 K (Hartree): -436.662735
Free energy at 298.15 K (Hartree): -436.706156
Heat capacity at 298.15 K (cal/mol K): 31.179
Atomization energy at 0 K (kcal/mol): -1491.7871858441
Atomization energy at 298.15 K (kcal/mol): -1498.800853937
Atomization enthalpy at 298.15 K (kcal/mol): -1506.50478193
Atomization free energy at 298.15 K (kcal/mol): -1396.620425922