Molecule SMILES: C#CC1OCCN=CO1
Rotational constants A, B, C (GHz): 2.50798, 1.56507, 1.32862
Dipole moment mu (Debye): 1.5322
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1014.8145
Zero-point vibrational energy (Hartree): 0.124326
Internal energy at 0 K (Hartree): -437.8393
Internal energy at 298.15 K (Hartree): -437.831301
Enthalpy at 298.15 K (Hartree): -437.830357
Free energy at 298.15 K (Hartree): -437.872093
Heat capacity at 298.15 K (cal/mol K): 29.943
Atomization energy at 0 K (kcal/mol): -1596.2184886421
Atomization energy at 298.15 K (kcal/mol): -1605.419653109
Atomization enthalpy at 298.15 K (kcal/mol): -1614.309573112
Atomization free energy at 298.15 K (kcal/mol): -1487.033805169