Molecule SMILES: CCN1C=CCCC1=O
Rotational constants A, B, C (GHz): 2.71085, 1.39222, 1.00628
Dipole moment mu (Debye): 2.7871
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1228.9529
Zero-point vibrational energy (Hartree): 0.172305
Internal energy at 0 K (Hartree): -403.205961
Internal energy at 298.15 K (Hartree): -403.197142
Enthalpy at 298.15 K (Hartree): -403.196198
Free energy at 298.15 K (Hartree): -403.240029
Heat capacity at 298.15 K (cal/mol K): 32.985
Atomization energy at 0 K (kcal/mol): -1962.292179026
Atomization energy at 298.15 K (kcal/mol): -1974.533624598
Atomization enthalpy at 298.15 K (kcal/mol): -1985.795528621
Atomization free energy at 298.15 K (kcal/mol): -1827.421669656