Molecule SMILES: COCC(=NCC#C)N
Rotational constants A, B, C (GHz): 4.1375, 0.74667, 0.68635
Dipole moment mu (Debye): 2.3011
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1676.8001
Zero-point vibrational energy (Hartree): 0.156881
Internal energy at 0 K (Hartree): -419.161354
Internal energy at 298.15 K (Hartree): -419.150927
Enthalpy at 298.15 K (Hartree): -419.149983
Free energy at 298.15 K (Hartree): -419.197415
Heat capacity at 298.15 K (cal/mol K): 37.05
Atomization energy at 0 K (kcal/mol): -1785.696713719
Atomization energy at 298.15 K (kcal/mol): -1796.0399445661
Atomization enthalpy at 298.15 K (kcal/mol): -1806.708852584
Atomization free energy at 298.15 K (kcal/mol): -1658.454203753