Molecule SMILES: CC#CCN=COC
Rotational constants A, B, C (GHz): 3.24525, 0.96459, 0.75405
Dipole moment mu (Debye): 3.3416
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1489.4688
Zero-point vibrational energy (Hartree): 0.139063
Internal energy at 0 K (Hartree): -363.828292
Internal energy at 298.15 K (Hartree): -363.818188
Enthalpy at 298.15 K (Hartree): -363.817244
Free energy at 298.15 K (Hartree): -363.865803
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1629.492153367
Atomization energy at 298.15 K (kcal/mol): -1638.260964133
Atomization enthalpy at 298.15 K (kcal/mol): -1647.74450765
Atomization free energy at 298.15 K (kcal/mol): -1519.280237661