Molecule SMILES: NC(=O)CC(CO)C#C
Rotational constants A, B, C (GHz): 2.25013, 1.1411, 0.78407
Dipole moment mu (Debye): 5.3345
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1409.553
Zero-point vibrational energy (Hartree): 0.145748
Internal energy at 0 K (Hartree): -439.084926
Internal energy at 298.15 K (Hartree): -439.074842
Enthalpy at 298.15 K (Hartree): -439.073897
Free energy at 298.15 K (Hartree): -439.121096
Heat capacity at 298.15 K (cal/mol K): 36.276
Atomization energy at 0 K (kcal/mol): -1750.008394362
Atomization energy at 298.15 K (kcal/mol): -1759.6783080521
Atomization enthalpy at 298.15 K (kcal/mol): -1769.753592556
Atomization free energy at 298.15 K (kcal/mol): -1629.5718470101