Molecule SMILES: C1C2CC1OCOCC2
Rotational constants A, B, C (GHz): 2.09851, 2.0851, 1.32401
Dipole moment mu (Debye): 2.0235
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1032.6438
Zero-point vibrational energy (Hartree): 0.185574
Internal energy at 0 K (Hartree): -424.206473
Internal energy at 298.15 K (Hartree): -424.198963
Enthalpy at 298.15 K (Hartree): -424.198018
Free energy at 298.15 K (Hartree): -424.238031
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1974.5417822151
Atomization energy at 298.15 K (kcal/mol): -1988.493189812
Atomization enthalpy at 298.15 K (kcal/mol): -2000.347462331
Atomization free energy at 298.15 K (kcal/mol): -1831.462827616