Molecule SMILES: CCC#CCN=COC
Rotational constants A, B, C (GHz): 3.01266, 0.6144, 0.51981
Dipole moment mu (Debye): 3.3007
Isotropic polarizability alpha (Bohr^3): 88
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 2138.8117
Zero-point vibrational energy (Hartree): 0.167937
Internal energy at 0 K (Hartree): -403.116047
Internal energy at 298.15 K (Hartree): -403.104832
Enthalpy at 298.15 K (Hartree): -403.103887
Free energy at 298.15 K (Hartree): -403.154883
Heat capacity at 298.15 K (cal/mol K): 37.262
Atomization energy at 0 K (kcal/mol): -1905.8703348
Atomization energy at 298.15 K (kcal/mol): -1916.608268808
Atomization enthalpy at 298.15 K (kcal/mol): -1927.869545322
Atomization free energy at 298.15 K (kcal/mol): -1773.991788342