Molecule SMILES: CC(=O)NCC(O)C#C
Rotational constants A, B, C (GHz): 3.86723, 0.75601, 0.65744
Dipole moment mu (Debye): 3.1494
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1669.6773
Zero-point vibrational energy (Hartree): 0.144373
Internal energy at 0 K (Hartree): -439.081096
Internal energy at 298.15 K (Hartree): -439.070435
Enthalpy at 298.15 K (Hartree): -439.069491
Free energy at 298.15 K (Hartree): -439.118924
Heat capacity at 298.15 K (cal/mol K): 36.91
Atomization energy at 0 K (kcal/mol): -1747.605034892
Atomization energy at 298.15 K (kcal/mol): -1756.912875889
Atomization enthalpy at 298.15 K (kcal/mol): -1766.9887879021
Atomization free energy at 298.15 K (kcal/mol): -1628.208897462