Molecule SMILES: CCCC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 4.77595, 0.74035, 0.68466
Dipole moment mu (Debye): 3.7846
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1689.9432
Zero-point vibrational energy (Hartree): 0.182489
Internal energy at 0 K (Hartree): -387.137146
Internal energy at 298.15 K (Hartree): -387.127841
Enthalpy at 298.15 K (Hartree): -387.126897
Free energy at 298.15 K (Hartree): -387.172284
Heat capacity at 298.15 K (cal/mol K): 34.198
Atomization energy at 0 K (kcal/mol): -2067.714318535
Atomization energy at 298.15 K (kcal/mol): -2080.5399749861
Atomization enthalpy at 298.15 K (kcal/mol): -2092.394875014
Atomization free energy at 298.15 K (kcal/mol): -1927.1378698281