Molecule SMILES: COC1(C)C2OC2C1C
Rotational constants A, B, C (GHz): 2.14986, 1.51721, 1.44836
Dipole moment mu (Debye): 2.0598
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1100.8812
Zero-point vibrational energy (Hartree): 0.179528
Internal energy at 0 K (Hartree): -424.18081
Internal energy at 298.15 K (Hartree): -424.171095
Enthalpy at 298.15 K (Hartree): -424.170151
Free energy at 298.15 K (Hartree): -424.215123
Heat capacity at 298.15 K (cal/mol K): 36.105
Atomization energy at 0 K (kcal/mol): -1958.4380187481
Atomization energy at 298.15 K (kcal/mol): -1971.005769
Atomization enthalpy at 298.15 K (kcal/mol): -1982.860669028
Atomization free energy at 298.15 K (kcal/mol): -1817.087851444