Molecule SMILES: CC1C2OC3(CC3)C12C
Rotational constants A, B, C (GHz): 2.26704, 1.62566, 1.33541
Dipole moment mu (Debye): 1.6493
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1103.4338
Zero-point vibrational energy (Hartree): 0.180752
Internal energy at 0 K (Hartree): -387.038687
Internal energy at 298.15 K (Hartree): -387.029671
Enthalpy at 298.15 K (Hartree): -387.028727
Free energy at 298.15 K (Hartree): -387.071769
Heat capacity at 298.15 K (cal/mol K): 35.069
Atomization energy at 0 K (kcal/mol): -2005.930409904
Atomization energy at 298.15 K (kcal/mol): -2018.937416456
Atomization enthalpy at 298.15 K (kcal/mol): -2030.792316484
Atomization free energy at 298.15 K (kcal/mol): -1864.063802693