Molecule SMILES: COC1C(C)CC1O
Rotational constants A, B, C (GHz): 2.53716, 1.95542, 1.26501
Dipole moment mu (Debye): 1.2762
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1026.3187
Zero-point vibrational energy (Hartree): 0.176022
Internal energy at 0 K (Hartree): -386.120331
Internal energy at 298.15 K (Hartree): -386.111385
Enthalpy at 298.15 K (Hartree): -386.11044
Free energy at 298.15 K (Hartree): -386.153716
Heat capacity at 298.15 K (cal/mol K): 33.047
Atomization energy at 0 K (kcal/mol): -1824.3349528851
Atomization energy at 298.15 K (kcal/mol): -1836.496077305
Atomization enthalpy at 298.15 K (kcal/mol): -1847.757981328
Atomization free energy at 298.15 K (kcal/mol): -1691.529575634