Molecule SMILES: CN=COC(CO)C#C
Rotational constants A, B, C (GHz): 2.05103, 1.23225, 1.13136
Dipole moment mu (Debye): 2.3764
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1239.9829
Zero-point vibrational energy (Hartree): 0.144771
Internal energy at 0 K (Hartree): -439.038467
Internal energy at 298.15 K (Hartree): -439.028604
Enthalpy at 298.15 K (Hartree): -439.02766
Free energy at 298.15 K (Hartree): -439.073379
Heat capacity at 298.15 K (cal/mol K): 35.304
Atomization energy at 0 K (kcal/mol): -1720.8549537311
Atomization energy at 298.15 K (kcal/mol): -1730.66354691
Atomization enthalpy at 298.15 K (kcal/mol): -1740.739458923
Atomization free energy at 298.15 K (kcal/mol): -1599.629000057