Molecule SMILES: NC(=O)C1CC(O1)C#C
Rotational constants A, B, C (GHz): 5.13778, 0.8915, 0.81154
Dipole moment mu (Debye): 2.5263
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1363.315
Zero-point vibrational energy (Hartree): 0.122934
Internal energy at 0 K (Hartree): -437.863767
Internal energy at 298.15 K (Hartree): -437.854804
Enthalpy at 298.15 K (Hartree): -437.85386
Free energy at 298.15 K (Hartree): -437.898483
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1611.571751345
Atomization energy at 298.15 K (kcal/mol): -1620.167997136
Atomization enthalpy at 298.15 K (kcal/mol): -1629.057917139
Atomization free energy at 298.15 K (kcal/mol): -1503.593767679