Molecule SMILES: C1CC12COC2
Rotational constants A, B, C (GHz): 7.87479, 2.95258, 2.68219
Dipole moment mu (Debye): 1.8251
Isotropic polarizability alpha (Bohr^3): 53.32
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 534.4491
Zero-point vibrational energy (Hartree): 0.120166
Internal energy at 0 K (Hartree): -270.389803
Internal energy at 298.15 K (Hartree): -270.384161
Enthalpy at 298.15 K (Hartree): -270.383217
Free energy at 298.15 K (Hartree): -270.418893
Heat capacity at 298.15 K (cal/mol K): 20.683
Atomization energy at 0 K (kcal/mol): -1310.97925262
Atomization energy at 298.15 K (kcal/mol): -1319.881722803
Atomization enthalpy at 298.15 K (kcal/mol): -1327.587533323
Atomization free energy at 298.15 K (kcal/mol): -1220.7309082401