Molecule SMILES: CCC1=CCCC(=O)C1
Rotational constants A, B, C (GHz): 2.68405, 1.13938, 0.87432
Dipole moment mu (Debye): 2.8297
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1388.499
Zero-point vibrational energy (Hartree): 0.182736
Internal energy at 0 K (Hartree): -387.137602
Internal energy at 298.15 K (Hartree): -387.128442
Enthalpy at 298.15 K (Hartree): -387.127498
Free energy at 298.15 K (Hartree): -387.172171
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -2068.0004626391
Atomization energy at 298.15 K (kcal/mol): -2080.9171078951
Atomization enthalpy at 298.15 K (kcal/mol): -2092.772007923
Atomization free energy at 298.15 K (kcal/mol): -1927.0669613111