Molecule SMILES: COC1CC2OC2(C)C1
Rotational constants A, B, C (GHz): 3.6419, 1.11315, 1.03717
Dipole moment mu (Debye): 2.518
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1271.3173
Zero-point vibrational energy (Hartree): 0.181555
Internal energy at 0 K (Hartree): -424.219037
Internal energy at 298.15 K (Hartree): -424.209979
Enthalpy at 298.15 K (Hartree): -424.209035
Free energy at 298.15 K (Hartree): -424.252661
Heat capacity at 298.15 K (cal/mol K): 34.306
Atomization energy at 0 K (kcal/mol): -1982.4258052911
Atomization energy at 298.15 K (kcal/mol): -1995.4058289561
Atomization enthalpy at 298.15 K (kcal/mol): -2007.260728984
Atomization free energy at 298.15 K (kcal/mol): -1840.6432842861