Molecule SMILES: CC1CC1(O)C1COC1
Rotational constants A, B, C (GHz): 3.34591, 1.08677, 0.96591
Dipole moment mu (Debye): 0.696
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1303.2354
Zero-point vibrational energy (Hartree): 0.181167
Internal energy at 0 K (Hartree): -424.185314
Internal energy at 298.15 K (Hartree): -424.175808
Enthalpy at 298.15 K (Hartree): -424.174863
Free energy at 298.15 K (Hartree): -424.219911
Heat capacity at 298.15 K (cal/mol K): 35.299
Atomization energy at 0 K (kcal/mol): -1961.2643192841
Atomization energy at 298.15 K (kcal/mol): -1973.9632189171
Atomization enthalpy at 298.15 K (kcal/mol): -1985.8174914361
Atomization free energy at 298.15 K (kcal/mol): -1820.0923645361