Molecule SMILES: O=CC1C(C#C)N1C=O
Rotational constants A, B, C (GHz): 1.87032, 1.79268, 1.36826
Dipole moment mu (Debye): 4.3183
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1002.6865
Zero-point vibrational energy (Hartree): 0.097477
Internal energy at 0 K (Hartree): -436.639145
Internal energy at 298.15 K (Hartree): -436.630393
Enthalpy at 298.15 K (Hartree): -436.629448
Free energy at 298.15 K (Hartree): -436.672974
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1470.9620446611
Atomization energy at 298.15 K (kcal/mol): -1477.9135893631
Atomization enthalpy at 298.15 K (kcal/mol): -1485.616889847
Atomization free energy at 298.15 K (kcal/mol): -1375.798422284