Molecule SMILES: NC(=O)C(O)(CO)C#C
Rotational constants A, B, C (GHz): 1.86331, 1.57194, 1.24481
Dipole moment mu (Debye): 3.6813
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1091.116
Zero-point vibrational energy (Hartree): 0.121449
Internal energy at 0 K (Hartree): -475.012964
Internal energy at 298.15 K (Hartree): -475.003259
Enthalpy at 298.15 K (Hartree): -475.002314
Free energy at 298.15 K (Hartree): -475.047312
Heat capacity at 298.15 K (cal/mol K): 35.93
Atomization energy at 0 K (kcal/mol): -1568.5183588551
Atomization energy at 298.15 K (kcal/mol): -1576.648365459
Atomization enthalpy at 298.15 K (kcal/mol): -1585.537657953
Atomization free energy at 298.15 K (kcal/mol): -1460.053428205