Molecule SMILES: CC(=O)C1NC1C#C
Rotational constants A, B, C (GHz): 3.08715, 1.59333, 1.33859
Dipole moment mu (Debye): 2.6505
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 955.7565
Zero-point vibrational energy (Hartree): 0.116372
Internal energy at 0 K (Hartree): -362.616621
Internal energy at 298.15 K (Hartree): -362.608273
Enthalpy at 298.15 K (Hartree): -362.607329
Free energy at 298.15 K (Hartree): -362.64981
Heat capacity at 298.15 K (cal/mol K): 30.006
Atomization energy at 0 K (kcal/mol): -1497.009315742
Atomization energy at 298.15 K (kcal/mol): -1505.102926824
Atomization enthalpy at 298.15 K (kcal/mol): -1513.400478331
Atomization free energy at 298.15 K (kcal/mol): -1397.45626791