Molecule SMILES: OC12CCCC11CC2O1
Rotational constants A, B, C (GHz): 2.4956, 1.95224, 1.56585
Dipole moment mu (Debye): 1.9691
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 938.8555
Zero-point vibrational energy (Hartree): 0.15989
Internal energy at 0 K (Hartree): -422.954544
Internal energy at 298.15 K (Hartree): -422.947038
Enthalpy at 298.15 K (Hartree): -422.946094
Free energy at 298.15 K (Hartree): -422.986075
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1816.7966872681
Atomization energy at 298.15 K (kcal/mol): -1828.9734994131
Atomization enthalpy at 298.15 K (kcal/mol): -1839.642407431
Atomization free energy at 298.15 K (kcal/mol): -1687.0717516981