Molecule SMILES: CC12CCC(O1)C1OC21
Rotational constants A, B, C (GHz): 2.35472, 2.21786, 1.54066
Dipole moment mu (Debye): 2.7395
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 929.5631
Zero-point vibrational energy (Hartree): 0.160923
Internal energy at 0 K (Hartree): -423.020058
Internal energy at 298.15 K (Hartree): -423.012966
Enthalpy at 298.15 K (Hartree): -423.012022
Free energy at 298.15 K (Hartree): -423.051061
Heat capacity at 298.15 K (cal/mol K): 29.444
Atomization energy at 0 K (kcal/mol): -1857.9073118941
Atomization energy at 298.15 K (kcal/mol): -1870.3439127651
Atomization enthalpy at 298.15 K (kcal/mol): -1881.0128207831
Atomization free energy at 298.15 K (kcal/mol): -1727.8510515721