Molecule SMILES: CC(C)(CO)C1CO1
Rotational constants A, B, C (GHz): 3.40702, 1.40092, 1.29873
Dipole moment mu (Debye): 0.943
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1045.1355
Zero-point vibrational energy (Hartree): 0.174732
Internal energy at 0 K (Hartree): -386.115697
Internal energy at 298.15 K (Hartree): -386.106306
Enthalpy at 298.15 K (Hartree): -386.105362
Free energy at 298.15 K (Hartree): -386.149222
Heat capacity at 298.15 K (cal/mol K): 34.613
Atomization energy at 0 K (kcal/mol): -1821.4270761791
Atomization energy at 298.15 K (kcal/mol): -1833.3089590941
Atomization enthalpy at 298.15 K (kcal/mol): -1844.571490626
Atomization free energy at 298.15 K (kcal/mol): -1688.7095501881