Molecule SMILES: O=CCCC12CC(C1)O2
Rotational constants A, B, C (GHz): 5.05457, 0.75144, 0.74156
Dipole moment mu (Debye): 3.0629
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1550.3475
Zero-point vibrational energy (Hartree): 0.157457
Internal energy at 0 K (Hartree): -422.96956
Internal energy at 298.15 K (Hartree): -422.960881
Enthalpy at 298.15 K (Hartree): -422.959937
Free energy at 298.15 K (Hartree): -423.004287
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1826.2193624121
Atomization energy at 298.15 K (kcal/mol): -1837.6601065
Atomization enthalpy at 298.15 K (kcal/mol): -1848.329014518
Atomization free energy at 298.15 K (kcal/mol): -1698.4999456061