Molecule SMILES: C#CC1=CNC(=O)OC1
Rotational constants A, B, C (GHz): 5.35569, 1.02198, 0.87347
Dipole moment mu (Debye): 3.6175
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1231.8752
Zero-point vibrational energy (Hartree): 0.101392
Internal energy at 0 K (Hartree): -436.705556
Internal energy at 298.15 K (Hartree): -436.697652
Enthalpy at 298.15 K (Hartree): -436.696708
Free energy at 298.15 K (Hartree): -436.738311
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1512.63554486
Atomization energy at 298.15 K (kcal/mol): -1520.1192171941
Atomization enthalpy at 298.15 K (kcal/mol): -1527.823145187
Atomization free energy at 298.15 K (kcal/mol): -1416.797977817