Molecule SMILES: COC1(C)CC2OC12
Rotational constants A, B, C (GHz): 3.52683, 1.75818, 1.55915
Dipole moment mu (Debye): 2.7186
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 902.7842
Zero-point vibrational energy (Hartree): 0.151676
Internal energy at 0 K (Hartree): -384.887522
Internal energy at 298.15 K (Hartree): -384.879441
Enthalpy at 298.15 K (Hartree): -384.878497
Free energy at 298.15 K (Hartree): -384.919657
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1678.587830018
Atomization energy at 298.15 K (kcal/mol): -1689.514644235
Atomization enthalpy at 298.15 K (kcal/mol): -1699.591183757
Atomization free energy at 298.15 K (kcal/mol): -1558.369028289