Molecule SMILES: CC(O)C1CC1(C)CO
Rotational constants A, B, C (GHz): 3.14718, 0.88745, 0.82176
Dipole moment mu (Debye): 2.1427
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1522.0744
Zero-point vibrational energy (Hartree): 0.202547
Internal energy at 0 K (Hartree): -425.411361
Internal energy at 298.15 K (Hartree): -425.40016
Enthalpy at 298.15 K (Hartree): -425.399216
Free energy at 298.15 K (Hartree): -425.447565
Heat capacity at 298.15 K (cal/mol K): 40.859
Atomization energy at 0 K (kcal/mol): -2102.7682262931
Atomization energy at 298.15 K (kcal/mol): -2116.1806036591
Atomization enthalpy at 298.15 K (kcal/mol): -2129.221495697
Atomization free energy at 298.15 K (kcal/mol): -1949.233716736