Molecule SMILES: CCC1C=CCCC1=O
Rotational constants A, B, C (GHz): 2.30362, 1.36935, 0.97274
Dipole moment mu (Debye): 2.6668
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1291.0391
Zero-point vibrational energy (Hartree): 0.183115
Internal energy at 0 K (Hartree): -387.131892
Internal energy at 298.15 K (Hartree): -387.122812
Enthalpy at 298.15 K (Hartree): -387.121868
Free energy at 298.15 K (Hartree): -387.166319
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -2064.4173862491
Atomization energy at 298.15 K (kcal/mol): -2077.3842322251
Atomization enthalpy at 298.15 K (kcal/mol): -2089.239132253
Atomization free energy at 298.15 K (kcal/mol): -1923.3947786431