Molecule SMILES: CC1COC1(C)C1CO1
Rotational constants A, B, C (GHz): 2.78834, 1.24655, 1.14055
Dipole moment mu (Debye): 3.0894
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1203.6945
Zero-point vibrational energy (Hartree): 0.180593
Internal energy at 0 K (Hartree): -424.190637
Internal energy at 298.15 K (Hartree): -424.181182
Enthalpy at 298.15 K (Hartree): -424.180237
Free energy at 298.15 K (Hartree): -424.225072
Heat capacity at 298.15 K (cal/mol K): 35.084
Atomization energy at 0 K (kcal/mol): -1964.6045496911
Atomization energy at 298.15 K (kcal/mol): -1977.335452283
Atomization enthalpy at 298.15 K (kcal/mol): -1989.189724802
Atomization free energy at 298.15 K (kcal/mol): -1823.330938485