Molecule SMILES: CC(O)C1CC(C)CO1
Rotational constants A, B, C (GHz): 3.50865, 0.95846, 0.91334
Dipole moment mu (Debye): 1.9409
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1432.9313
Zero-point vibrational energy (Hartree): 0.205534
Internal energy at 0 K (Hartree): -425.444954
Internal energy at 298.15 K (Hartree): -425.435096
Enthalpy at 298.15 K (Hartree): -425.434152
Free energy at 298.15 K (Hartree): -425.479799
Heat capacity at 298.15 K (cal/mol K): 37.071
Atomization energy at 0 K (kcal/mol): -2123.8481361301
Atomization energy at 298.15 K (kcal/mol): -2138.1032580831
Atomization enthalpy at 298.15 K (kcal/mol): -2151.144150121
Atomization free energy at 298.15 K (kcal/mol): -1969.460841842