Molecule SMILES: C#CC(=O)NCC1CC1
Rotational constants A, B, C (GHz): 4.25511, 0.73103, 0.64664
Dipole moment mu (Debye): 3.7883
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1701.8092
Zero-point vibrational energy (Hartree): 0.146298
Internal energy at 0 K (Hartree): -401.927287
Internal energy at 298.15 K (Hartree): -401.917732
Enthalpy at 298.15 K (Hartree): -401.916788
Free energy at 298.15 K (Hartree): -401.963335
Heat capacity at 298.15 K (cal/mol K): 34.246
Atomization energy at 0 K (kcal/mol): -1787.764355874
Atomization energy at 298.15 K (kcal/mol): -1797.766849334
Atomization enthalpy at 298.15 K (kcal/mol): -1807.842761347
Atomization free energy at 298.15 K (kcal/mol): -1667.507276096