Molecule SMILES: COC1(C)CC1C1CO1
Rotational constants A, B, C (GHz): 2.98455, 0.9835, 0.90649
Dipole moment mu (Debye): 2.4045
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1409.228
Zero-point vibrational energy (Hartree): 0.179746
Internal energy at 0 K (Hartree): -424.178579
Internal energy at 298.15 K (Hartree): -424.168662
Enthalpy at 298.15 K (Hartree): -424.167718
Free energy at 298.15 K (Hartree): -424.213803
Heat capacity at 298.15 K (cal/mol K): 36.145
Atomization energy at 0 K (kcal/mol): -1957.0380461691
Atomization energy at 298.15 K (kcal/mol): -1969.479039603
Atomization enthalpy at 298.15 K (kcal/mol): -1981.333939631
Atomization free energy at 298.15 K (kcal/mol): -1816.2595395641