Molecule SMILES: CCC1(CCO1)C(C)O
Rotational constants A, B, C (GHz): 1.77772, 1.70796, 1.12615
Dipole moment mu (Debye): 1.8655
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1229.3193
Zero-point vibrational energy (Hartree): 0.203834
Internal energy at 0 K (Hartree): -425.414375
Internal energy at 298.15 K (Hartree): -425.404014
Enthalpy at 298.15 K (Hartree): -425.403069
Free energy at 298.15 K (Hartree): -425.449342
Heat capacity at 298.15 K (cal/mol K): 38.671
Atomization energy at 0 K (kcal/mol): -2104.6595384191
Atomization energy at 298.15 K (kcal/mol): -2118.5990233451
Atomization enthalpy at 298.15 K (kcal/mol): -2131.6392878741
Atomization free energy at 298.15 K (kcal/mol): -1950.3488002291