Molecule SMILES: CCN=C(C#C)OCC
Rotational constants A, B, C (GHz): 2.09989, 1.0175, 0.71949
Dipole moment mu (Debye): 0.4196
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1634.0025
Zero-point vibrational energy (Hartree): 0.167392
Internal energy at 0 K (Hartree): -403.12404
Internal energy at 298.15 K (Hartree): -403.113253
Enthalpy at 298.15 K (Hartree): -403.112309
Free energy at 298.15 K (Hartree): -403.161061
Heat capacity at 298.15 K (cal/mol K): 37.807
Atomization energy at 0 K (kcal/mol): -1910.886014237
Atomization energy at 298.15 K (kcal/mol): -1921.892522097
Atomization enthalpy at 298.15 K (kcal/mol): -1933.15442612
Atomization free energy at 298.15 K (kcal/mol): -1777.868538944