Molecule SMILES: CC1N(CC#C)CC1=O
Rotational constants A, B, C (GHz): 3.40621, 0.96864, 0.80096
Dipole moment mu (Debye): 2.2626
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1410.2648
Zero-point vibrational energy (Hartree): 0.144165
Internal energy at 0 K (Hartree): -401.903281
Internal energy at 298.15 K (Hartree): -401.893778
Enthalpy at 298.15 K (Hartree): -401.892834
Free energy at 298.15 K (Hartree): -401.938086
Heat capacity at 298.15 K (cal/mol K): 34.358
Atomization energy at 0 K (kcal/mol): -1772.70037482
Atomization energy at 298.15 K (kcal/mol): -1782.7354987481
Atomization enthalpy at 298.15 K (kcal/mol): -1792.811410761
Atomization free energy at 298.15 K (kcal/mol): -1651.663301355