Molecule SMILES: CC1C(C)C1OCCO
Rotational constants A, B, C (GHz): 2.49511, 0.95201, 0.94838
Dipole moment mu (Debye): 1.8543
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1452.6863
Zero-point vibrational energy (Hartree): 0.203689
Internal energy at 0 K (Hartree): -425.40249
Internal energy at 298.15 K (Hartree): -425.391684
Enthalpy at 298.15 K (Hartree): -425.39074
Free energy at 298.15 K (Hartree): -425.438949
Heat capacity at 298.15 K (cal/mol K): 38.833
Atomization energy at 0 K (kcal/mol): -2097.2015939541
Atomization energy at 298.15 K (kcal/mol): -2110.8618373751
Atomization enthalpy at 298.15 K (kcal/mol): -2123.902729413
Atomization free energy at 298.15 K (kcal/mol): -1943.827099192