Molecule SMILES: CC1C2CC3(O)C2OC13
Rotational constants A, B, C (GHz): 2.64536, 1.68544, 1.5114
Dipole moment mu (Debye): 2.4419
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 978.5628
Zero-point vibrational energy (Hartree): 0.160077
Internal energy at 0 K (Hartree): -422.980076
Internal energy at 298.15 K (Hartree): -422.972587
Enthalpy at 298.15 K (Hartree): -422.971643
Free energy at 298.15 K (Hartree): -423.011512
Heat capacity at 298.15 K (cal/mol K): 30.787
Atomization energy at 0 K (kcal/mol): -1832.8182470561
Atomization energy at 298.15 K (kcal/mol): -1845.005726854
Atomization enthalpy at 298.15 K (kcal/mol): -1855.674634872
Atomization free energy at 298.15 K (kcal/mol): -1703.033698131