Molecule SMILES: OC1(C=CNC1=O)C#C
Rotational constants A, B, C (GHz): 2.32285, 1.63307, 1.40253
Dipole moment mu (Debye): 2.9485
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 975.5788
Zero-point vibrational energy (Hartree): 0.099456
Internal energy at 0 K (Hartree): -436.677742
Internal energy at 298.15 K (Hartree): -436.669444
Enthalpy at 298.15 K (Hartree): -436.6685
Free energy at 298.15 K (Hartree): -436.710471
Heat capacity at 298.15 K (cal/mol K): 31.226
Atomization energy at 0 K (kcal/mol): -1495.1820095341
Atomization energy at 298.15 K (kcal/mol): -1502.418443322
Atomization enthalpy at 298.15 K (kcal/mol): -1510.122371315
Atomization free energy at 298.15 K (kcal/mol): -1399.328127257