Molecule SMILES: NC(=O)C1COC1C#C
Rotational constants A, B, C (GHz): 2.09717, 1.6297, 1.16054
Dipole moment mu (Debye): 1.9076
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1081.8311
Zero-point vibrational energy (Hartree): 0.123355
Internal energy at 0 K (Hartree): -437.854747
Internal energy at 298.15 K (Hartree): -437.84603
Enthalpy at 298.15 K (Hartree): -437.845086
Free energy at 298.15 K (Hartree): -437.88853
Heat capacity at 298.15 K (cal/mol K): 32.161
Atomization energy at 0 K (kcal/mol): -1605.911620165
Atomization energy at 298.15 K (kcal/mol): -1614.66223317
Atomization enthalpy at 298.15 K (kcal/mol): -1623.552153173
Atomization free energy at 298.15 K (kcal/mol): -1497.348170602