Molecule SMILES: OCC(CC#C)NC=O
Rotational constants A, B, C (GHz): 1.75769, 1.35351, 0.86365
Dipole moment mu (Debye): 4.1178
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1347.7335
Zero-point vibrational energy (Hartree): 0.145087
Internal energy at 0 K (Hartree): -439.070607
Internal energy at 298.15 K (Hartree): -439.060293
Enthalpy at 298.15 K (Hartree): -439.059348
Free energy at 298.15 K (Hartree): -439.106964
Heat capacity at 298.15 K (cal/mol K): 36.11
Atomization energy at 0 K (kcal/mol): -1741.0230929911
Atomization energy at 298.15 K (kcal/mol): -1750.548679611
Atomization enthalpy at 298.15 K (kcal/mol): -1760.623964115
Atomization free energy at 298.15 K (kcal/mol): -1620.703889822