Molecule SMILES: O=CCCC12CCC1O2
Rotational constants A, B, C (GHz): 5.20937, 0.72782, 0.69079
Dipole moment mu (Debye): 2.8443
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1621.0613
Zero-point vibrational energy (Hartree): 0.157264
Internal energy at 0 K (Hartree): -423.000427
Internal energy at 298.15 K (Hartree): -422.991424
Enthalpy at 298.15 K (Hartree): -422.99048
Free energy at 298.15 K (Hartree): -423.035648
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1845.5886827151
Atomization energy at 298.15 K (kcal/mol): -1856.8261138871
Atomization enthalpy at 298.15 K (kcal/mol): -1867.495021905
Atomization free energy at 298.15 K (kcal/mol): -1718.179255355