Molecule SMILES: CCN=COCCC#N
Rotational constants A, B, C (GHz): 4.42365, 0.55688, 0.5202
Dipole moment mu (Debye): 2.8032
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 2091.5904
Zero-point vibrational energy (Hartree): 0.157416
Internal energy at 0 K (Hartree): -419.21642
Internal energy at 298.15 K (Hartree): -419.206169
Enthalpy at 298.15 K (Hartree): -419.205225
Free energy at 298.15 K (Hartree): -419.253516
Heat capacity at 298.15 K (cal/mol K): 35.139
Atomization energy at 0 K (kcal/mol): -1820.2511243131
Atomization energy at 298.15 K (kcal/mol): -1830.704796744
Atomization enthalpy at 298.15 K (kcal/mol): -1841.373704762
Atomization free energy at 298.15 K (kcal/mol): -1693.658086162