Molecule SMILES: CC(C)CC1OC1CO
Rotational constants A, B, C (GHz): 3.47002, 0.72164, 0.69106
Dipole moment mu (Debye): 2.0153
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 1761.9404
Zero-point vibrational energy (Hartree): 0.203453
Internal energy at 0 K (Hartree): -425.409357
Internal energy at 298.15 K (Hartree): -425.398608
Enthalpy at 298.15 K (Hartree): -425.397664
Free energy at 298.15 K (Hartree): -425.446142
Heat capacity at 298.15 K (cal/mol K): 38.913
Atomization energy at 0 K (kcal/mol): -2101.5106982571
Atomization energy at 298.15 K (kcal/mol): -2115.2067096911
Atomization enthalpy at 298.15 K (kcal/mol): -2128.2476017291
Atomization free energy at 298.15 K (kcal/mol): -1948.3407714291