Molecule SMILES: CC(=O)CC1NC1C#C
Rotational constants A, B, C (GHz): 3.30805, 0.88894, 0.74764
Dipole moment mu (Debye): 1.7892
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1508.8059
Zero-point vibrational energy (Hartree): 0.144323
Internal energy at 0 K (Hartree): -401.90791
Internal energy at 298.15 K (Hartree): -401.898034
Enthalpy at 298.15 K (Hartree): -401.89709
Free energy at 298.15 K (Hartree): -401.944236
Heat capacity at 298.15 K (cal/mol K): 35.048
Atomization energy at 0 K (kcal/mol): -1775.6051139811
Atomization energy at 298.15 K (kcal/mol): -1785.406177052
Atomization enthalpy at 298.15 K (kcal/mol): -1795.482089065
Atomization free energy at 298.15 K (kcal/mol): -1655.522481705