Molecule SMILES: CC12OC3CCC1(O)C23
Rotational constants A, B, C (GHz): 2.47916, 1.96166, 1.36042
Dipole moment mu (Debye): 0.725
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 991.5529
Zero-point vibrational energy (Hartree): 0.159333
Internal energy at 0 K (Hartree): -422.997954
Internal energy at 298.15 K (Hartree): -422.99003
Enthalpy at 298.15 K (Hartree): -422.989086
Free energy at 298.15 K (Hartree): -423.029725
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1844.0368529581
Atomization energy at 298.15 K (kcal/mol): -1855.9513663411
Atomization enthalpy at 298.15 K (kcal/mol): -1866.620274359
Atomization free energy at 298.15 K (kcal/mol): -1714.4625195481