Molecule SMILES: CCC(C)(CO)C1CO1
Rotational constants A, B, C (GHz): 2.21594, 1.29136, 1.11322
Dipole moment mu (Debye): 2.831
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1262.5661
Zero-point vibrational energy (Hartree): 0.204119
Internal energy at 0 K (Hartree): -425.405631
Internal energy at 298.15 K (Hartree): -425.395312
Enthalpy at 298.15 K (Hartree): -425.394368
Free energy at 298.15 K (Hartree): -425.440712
Heat capacity at 298.15 K (cal/mol K): 38.718
Atomization energy at 0 K (kcal/mol): -2099.1725997231
Atomization energy at 298.15 K (kcal/mol): -2113.1384400271
Atomization enthalpy at 298.15 K (kcal/mol): -2126.179332065
Atomization free energy at 298.15 K (kcal/mol): -1944.9333975591