Molecule SMILES: C#CCOC=NCC=O
Rotational constants A, B, C (GHz): 5.22695, 0.55928, 0.5316
Dipole moment mu (Debye): 3.9561
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1983.0157
Zero-point vibrational energy (Hartree): 0.119713
Internal energy at 0 K (Hartree): -437.839741
Internal energy at 298.15 K (Hartree): -437.829748
Enthalpy at 298.15 K (Hartree): -437.828804
Free energy at 298.15 K (Hartree): -437.877016
Heat capacity at 298.15 K (cal/mol K): 33.503
Atomization energy at 0 K (kcal/mol): -1596.495220111
Atomization energy at 298.15 K (kcal/mol): -1604.445131632
Atomization enthalpy at 298.15 K (kcal/mol): -1613.335051635
Atomization free energy at 298.15 K (kcal/mol): -1490.1230319761