Molecule SMILES: CC(C)(CCCO)O
Rotational constants A, B, C (GHz): 4.11271, 0.86339, 0.84619
Dipole moment mu (Debye): 1.6556
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1470.7158
Zero-point vibrational energy (Hartree): 0.197049
Internal energy at 0 K (Hartree): -387.344368
Internal energy at 298.15 K (Hartree): -387.333762
Enthalpy at 298.15 K (Hartree): -387.332818
Free energy at 298.15 K (Hartree): -387.37983
Heat capacity at 298.15 K (cal/mol K): 38.425
Atomization energy at 0 K (kcal/mol): -1964.577566804
Atomization energy at 298.15 K (kcal/mol): -1977.474131772
Atomization enthalpy at 298.15 K (kcal/mol): -1989.922655314
Atomization free energy at 298.15 K (kcal/mol): -1819.704563974