Molecule SMILES: OC12C(NC1=O)C2C#C
Rotational constants A, B, C (GHz): 2.31357, 1.58303, 1.30191
Dipole moment mu (Debye): 2.8728
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1005.472
Zero-point vibrational energy (Hartree): 0.098985
Internal energy at 0 K (Hartree): -436.630162
Internal energy at 298.15 K (Hartree): -436.621968
Enthalpy at 298.15 K (Hartree): -436.621024
Free energy at 298.15 K (Hartree): -436.662801
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1465.325131314
Atomization energy at 298.15 K (kcal/mol): -1472.626826038
Atomization enthalpy at 298.15 K (kcal/mol): -1480.330754031
Atomization free energy at 298.15 K (kcal/mol): -1369.414773227