Molecule SMILES: C1CC(C1)COC2CC2
Rotational constants A, B, C (GHz): 4.86283, 0.69276, 0.66854
Dipole moment mu (Debye): 0.8839
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1791.0051
Zero-point vibrational energy (Hartree): 0.205487
Internal energy at 0 K (Hartree): -388.254942
Internal energy at 298.15 K (Hartree): -388.245486
Enthalpy at 298.15 K (Hartree): -388.244542
Free energy at 298.15 K (Hartree): -388.290655
Heat capacity at 298.15 K (cal/mol K): 35.068
Atomization energy at 0 K (kcal/mol): -2141.2897487851
Atomization energy at 298.15 K (kcal/mol): -2155.7977568651
Atomization enthalpy at 298.15 K (kcal/mol): -2168.838648903
Atomization free energy at 298.15 K (kcal/mol): -1987.7031559811