Molecule SMILES: CCC(C)C1OC1CO
Rotational constants A, B, C (GHz): 2.96085, 0.78084, 0.7473
Dipole moment mu (Debye): 2.0865
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1681.4346
Zero-point vibrational energy (Hartree): 0.203465
Internal energy at 0 K (Hartree): -425.408829
Internal energy at 298.15 K (Hartree): -425.397959
Enthalpy at 298.15 K (Hartree): -425.397015
Free energy at 298.15 K (Hartree): -425.445665
Heat capacity at 298.15 K (cal/mol K): 39.031
Atomization energy at 0 K (kcal/mol): -2101.1793735051
Atomization energy at 298.15 K (kcal/mol): -2114.7994563501
Atomization enthalpy at 298.15 K (kcal/mol): -2127.8403483881
Atomization free energy at 298.15 K (kcal/mol): -1948.0414496361