Molecule SMILES: C1C(CC12COC2)CO
Rotational constants A, B, C (GHz): 4.87562, 0.79115, 0.77829
Dipole moment mu (Debye): 2.8488
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1523.1803
Zero-point vibrational energy (Hartree): 0.182005
Internal energy at 0 K (Hartree): -424.184161
Internal energy at 298.15 K (Hartree): -424.17495
Enthalpy at 298.15 K (Hartree): -424.174006
Free energy at 298.15 K (Hartree): -424.219182
Heat capacity at 298.15 K (cal/mol K): 33.78
Atomization energy at 0 K (kcal/mol): -1960.5408014071
Atomization energy at 298.15 K (kcal/mol): -1973.4248161951
Atomization enthalpy at 298.15 K (kcal/mol): -1985.279716223
Atomization free energy at 298.15 K (kcal/mol): -1819.634910475