Molecule SMILES: NC(=O)C(O)C#CCO
Rotational constants A, B, C (GHz): 3.42921, 0.71574, 0.62658
Dipole moment mu (Debye): 2.7314
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1717.7396
Zero-point vibrational energy (Hartree): 0.122113
Internal energy at 0 K (Hartree): -475.01172
Internal energy at 298.15 K (Hartree): -475.001585
Enthalpy at 298.15 K (Hartree): -475.000641
Free energy at 298.15 K (Hartree): -475.048676
Heat capacity at 298.15 K (cal/mol K): 35.206
Atomization energy at 0 K (kcal/mol): -1567.7377376591
Atomization energy at 298.15 K (kcal/mol): -1575.597915393
Atomization enthalpy at 298.15 K (kcal/mol): -1584.487835396
Atomization free energy at 298.15 K (kcal/mol): -1460.909350481