Molecule SMILES: CCC(=O)C1NC1C#C
Rotational constants A, B, C (GHz): 2.27464, 1.20351, 0.97631
Dipole moment mu (Debye): 2.5384
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1290.9408
Zero-point vibrational energy (Hartree): 0.144884
Internal energy at 0 K (Hartree): -401.9058
Internal energy at 298.15 K (Hartree): -401.896134
Enthalpy at 298.15 K (Hartree): -401.895189
Free energy at 298.15 K (Hartree): -401.941053
Heat capacity at 298.15 K (cal/mol K): 34.871
Atomization energy at 0 K (kcal/mol): -1774.2810699911
Atomization energy at 298.15 K (kcal/mol): -1784.213909952
Atomization enthalpy at 298.15 K (kcal/mol): -1794.289194456
Atomization free energy at 298.15 K (kcal/mol): -1653.525120558