Molecule SMILES: OC12CC3CC(OC1)C23
Rotational constants A, B, C (GHz): 2.71526, 1.91159, 1.44044
Dipole moment mu (Debye): 1.3573
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 948.5604
Zero-point vibrational energy (Hartree): 0.160704
Internal energy at 0 K (Hartree): -423.000878
Internal energy at 298.15 K (Hartree): -422.993558
Enthalpy at 298.15 K (Hartree): -422.992613
Free energy at 298.15 K (Hartree): -423.032343
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1845.8716892741
Atomization energy at 298.15 K (kcal/mol): -1858.165218093
Atomization enthalpy at 298.15 K (kcal/mol): -1868.833498602
Atomization free energy at 298.15 K (kcal/mol): -1716.1053381101