Molecule SMILES: C1OCC#CCN=CO1
Rotational constants A, B, C (GHz): 2.78977, 1.71011, 1.17616
Dipole moment mu (Debye): 2.0154
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1018.2053
Zero-point vibrational energy (Hartree): 0.125302
Internal energy at 0 K (Hartree): -437.825901
Internal energy at 298.15 K (Hartree): -437.818185
Enthalpy at 298.15 K (Hartree): -437.817241
Free energy at 298.15 K (Hartree): -437.857952
Heat capacity at 298.15 K (cal/mol K): 29.054
Atomization energy at 0 K (kcal/mol): -1587.8104955511
Atomization energy at 298.15 K (kcal/mol): -1597.1892450651
Atomization enthalpy at 298.15 K (kcal/mol): -1606.079165068
Atomization free energy at 298.15 K (kcal/mol): -1478.1602004