Molecule SMILES: CC(C)(O)CC1CC1O
Rotational constants A, B, C (GHz): 2.76991, 0.99909, 0.91037
Dipole moment mu (Debye): 1.9693
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1423.0936
Zero-point vibrational energy (Hartree): 0.202604
Internal energy at 0 K (Hartree): -425.414375
Internal energy at 298.15 K (Hartree): -425.403657
Enthalpy at 298.15 K (Hartree): -425.402713
Free energy at 298.15 K (Hartree): -425.44978
Heat capacity at 298.15 K (cal/mol K): 40.661
Atomization energy at 0 K (kcal/mol): -2104.6595384191
Atomization energy at 298.15 K (kcal/mol): -2118.375002632
Atomization enthalpy at 298.15 K (kcal/mol): -2131.41589467
Atomization free energy at 298.15 K (kcal/mol): -1950.623649171