Molecule SMILES: NC(=O)C(CO)CC#C
Rotational constants A, B, C (GHz): 2.62151, 1.1194, 0.84142
Dipole moment mu (Debye): 4.2964
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1344.1047
Zero-point vibrational energy (Hartree): 0.145957
Internal energy at 0 K (Hartree): -439.086224
Internal energy at 298.15 K (Hartree): -439.076355
Enthalpy at 298.15 K (Hartree): -439.075411
Free energy at 298.15 K (Hartree): -439.121546
Heat capacity at 298.15 K (cal/mol K): 36.176
Atomization energy at 0 K (kcal/mol): -1750.822901044
Atomization energy at 298.15 K (kcal/mol): -1760.627729169
Atomization enthalpy at 298.15 K (kcal/mol): -1770.703641182
Atomization free energy at 298.15 K (kcal/mol): -1629.8542260601