Molecule SMILES: CCOC1C2CC(O)C12
Rotational constants A, B, C (GHz): 2.80723, 1.20631, 1.01859
Dipole moment mu (Debye): 1.9477
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1274.023
Zero-point vibrational energy (Hartree): 0.182151
Internal energy at 0 K (Hartree): -424.187777
Internal energy at 298.15 K (Hartree): -424.178664
Enthalpy at 298.15 K (Hartree): -424.17772
Free energy at 298.15 K (Hartree): -424.222079
Heat capacity at 298.15 K (cal/mol K): 34.386
Atomization energy at 0 K (kcal/mol): -1962.8098739511
Atomization energy at 298.15 K (kcal/mol): -1975.7553846211
Atomization enthalpy at 298.15 K (kcal/mol): -1987.610284649
Atomization free energy at 298.15 K (kcal/mol): -1821.4528040481