Molecule SMILES: COC1OC(C)CC1C
Rotational constants A, B, C (GHz): 1.89665, 1.60141, 1.04585
Dipole moment mu (Debye): 0.5591
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1279.0316
Zero-point vibrational energy (Hartree): 0.204965
Internal energy at 0 K (Hartree): -425.446457
Internal energy at 298.15 K (Hartree): -425.436421
Enthalpy at 298.15 K (Hartree): -425.435477
Free energy at 298.15 K (Hartree): -425.481536
Heat capacity at 298.15 K (cal/mol K): 37.035
Atomization energy at 0 K (kcal/mol): -2124.7912821571
Atomization energy at 298.15 K (kcal/mol): -2138.934707508
Atomization enthalpy at 298.15 K (kcal/mol): -2151.975599546
Atomization free energy at 298.15 K (kcal/mol): -1970.550824975