Molecule SMILES: O=C1OC(C#C)C2CN12
Rotational constants A, B, C (GHz): 3.36751, 1.39451, 1.14338
Dipole moment mu (Debye): 4.8918
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1033.7918
Zero-point vibrational energy (Hartree): 0.100787
Internal energy at 0 K (Hartree): -436.65747
Internal energy at 298.15 K (Hartree): -436.650092
Enthalpy at 298.15 K (Hartree): -436.649148
Free energy at 298.15 K (Hartree): -436.689667
Heat capacity at 298.15 K (cal/mol K): 27.692
Atomization energy at 0 K (kcal/mol): -1482.4611470861
Atomization energy at 298.15 K (kcal/mol): -1490.274889154
Atomization enthalpy at 298.15 K (kcal/mol): -1497.978817147
Atomization free energy at 298.15 K (kcal/mol): -1386.273430021