Molecule SMILES: CCC1OC1CC(C)O
Rotational constants A, B, C (GHz): 3.7864, 0.70187, 0.64881
Dipole moment mu (Debye): 1.3507
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1841.6353
Zero-point vibrational energy (Hartree): 0.202957
Internal energy at 0 K (Hartree): -425.41532
Internal energy at 298.15 K (Hartree): -425.404385
Enthalpy at 298.15 K (Hartree): -425.403441
Free energy at 298.15 K (Hartree): -425.45234
Heat capacity at 298.15 K (cal/mol K): 39.326
Atomization energy at 0 K (kcal/mol): -2105.2525344241
Atomization energy at 298.15 K (kcal/mol): -2118.831829184
Atomization enthalpy at 298.15 K (kcal/mol): -2131.872721222
Atomization free energy at 298.15 K (kcal/mol): -1952.230072211