Molecule SMILES: CCC(C)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.91091, 0.98785, 0.85335
Dipole moment mu (Debye): 1.9844
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1469.4503
Zero-point vibrational energy (Hartree): 0.203871
Internal energy at 0 K (Hartree): -425.410368
Internal energy at 298.15 K (Hartree): -425.399879
Enthalpy at 298.15 K (Hartree): -425.398935
Free energy at 298.15 K (Hartree): -425.44603
Heat capacity at 298.15 K (cal/mol K): 38.873
Atomization energy at 0 K (kcal/mol): -2102.1451098561
Atomization energy at 298.15 K (kcal/mol): -2116.0042736301
Atomization enthalpy at 298.15 K (kcal/mol): -2129.045165668
Atomization free energy at 298.15 K (kcal/mol): -1948.2704904211