Molecule SMILES: NC(=O)OCC(O)C#C
Rotational constants A, B, C (GHz): 2.74271, 1.00843, 0.86948
Dipole moment mu (Debye): 2.0598
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1343.4967
Zero-point vibrational energy (Hartree): 0.121523
Internal energy at 0 K (Hartree): -475.02053
Internal energy at 298.15 K (Hartree): -475.010438
Enthalpy at 298.15 K (Hartree): -475.009494
Free energy at 298.15 K (Hartree): -475.056851
Heat capacity at 298.15 K (cal/mol K): 35.409
Atomization energy at 0 K (kcal/mol): -1573.2660919491
Atomization energy at 298.15 K (kcal/mol): -1581.15325257
Atomization enthalpy at 298.15 K (kcal/mol): -1590.043172573
Atomization free energy at 298.15 K (kcal/mol): -1466.039236556