Molecule SMILES: CCC(C)(CCO)OC
Rotational constants A, B, C (GHz): 2.00105, 1.00919, 0.88096
Dipole moment mu (Debye): 2.0572
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1533.4122
Zero-point vibrational energy (Hartree): 0.225484
Internal energy at 0 K (Hartree): -426.617903
Internal energy at 298.15 K (Hartree): -426.605968
Enthalpy at 298.15 K (Hartree): -426.605024
Free energy at 298.15 K (Hartree): -426.655195
Heat capacity at 298.15 K (cal/mol K): 42.964
Atomization energy at 0 K (kcal/mol): -2232.0325702571
Atomization energy at 298.15 K (kcal/mol): -2246.7614615051
Atomization enthalpy at 298.15 K (kcal/mol): -2260.9883455531
Atomization free energy at 298.15 K (kcal/mol): -2065.8098287201