Molecule SMILES: CCOC(=N)C#CCO
Rotational constants A, B, C (GHz): 4.84325, 0.56403, 0.51003
Dipole moment mu (Debye): 2.7473
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 2129.8364
Zero-point vibrational energy (Hartree): 0.144976
Internal energy at 0 K (Hartree): -439.05334
Internal energy at 298.15 K (Hartree): -439.04266
Enthalpy at 298.15 K (Hartree): -439.041716
Free energy at 298.15 K (Hartree): -439.09157
Heat capacity at 298.15 K (cal/mol K): 35.875
Atomization energy at 0 K (kcal/mol): -1730.187895088
Atomization energy at 298.15 K (kcal/mol): -1739.4838134141
Atomization enthalpy at 298.15 K (kcal/mol): -1749.559725427
Atomization free energy at 298.15 K (kcal/mol): -1611.044016276