Molecule SMILES: COC1C2CC(OC)C12
Rotational constants A, B, C (GHz): 2.25971, 1.5106, 1.10057
Dipole moment mu (Debye): 1.1361
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1198.8771
Zero-point vibrational energy (Hartree): 0.181492
Internal energy at 0 K (Hartree): -424.170842
Internal energy at 298.15 K (Hartree): -424.161532
Enthalpy at 298.15 K (Hartree): -424.160588
Free energy at 298.15 K (Hartree): -424.205014
Heat capacity at 298.15 K (cal/mol K): 34.314
Atomization energy at 0 K (kcal/mol): -1952.1830090361
Atomization energy at 298.15 K (kcal/mol): -1965.0049004331
Atomization enthalpy at 298.15 K (kcal/mol): -1976.859800461
Atomization free energy at 298.15 K (kcal/mol): -1810.7443629631