Molecule SMILES: CC(C)(CO)C1CCC1
Rotational constants A, B, C (GHz): 2.9135, 1.01048, 0.92311
Dipole moment mu (Debye): 1.3492
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1427.8056
Zero-point vibrational energy (Hartree): 0.227605
Internal energy at 0 K (Hartree): -389.481445
Internal energy at 298.15 K (Hartree): -389.470787
Enthalpy at 298.15 K (Hartree): -389.469842
Free energy at 298.15 K (Hartree): -389.516819
Heat capacity at 298.15 K (cal/mol K): 40.285
Atomization energy at 0 K (kcal/mol): -2283.0797998981
Atomization energy at 298.15 K (kcal/mol): -2298.610647648
Atomization enthalpy at 298.15 K (kcal/mol): -2312.8369041871
Atomization free energy at 298.15 K (kcal/mol): -2115.909519771