Molecule SMILES: NC(=O)C(O)CC#C
Rotational constants A, B, C (GHz): 3.26057, 1.56295, 1.11939
Dipole moment mu (Debye): 3.6617
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1012.46
Zero-point vibrational energy (Hartree): 0.11713
Internal energy at 0 K (Hartree): -399.802427
Internal energy at 298.15 K (Hartree): -399.793894
Enthalpy at 298.15 K (Hartree): -399.79295
Free energy at 298.15 K (Hartree): -399.835594
Heat capacity at 298.15 K (cal/mol K): 31.412
Atomization energy at 0 K (kcal/mol): -1476.928400233
Atomization energy at 298.15 K (kcal/mol): -1484.905294641
Atomization enthalpy at 298.15 K (kcal/mol): -1493.202846148
Atomization free energy at 298.15 K (kcal/mol): -1377.105523531