Molecule SMILES: CCC1(CO1)C(C)O
Rotational constants A, B, C (GHz): 2.83508, 1.50657, 1.34927
Dipole moment mu (Debye): 1.4551
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1054.8795
Zero-point vibrational energy (Hartree): 0.174744
Internal energy at 0 K (Hartree): -386.123158
Internal energy at 298.15 K (Hartree): -386.113706
Enthalpy at 298.15 K (Hartree): -386.112761
Free energy at 298.15 K (Hartree): -386.157187
Heat capacity at 298.15 K (cal/mol K): 34.679
Atomization energy at 0 K (kcal/mol): -1826.108920828
Atomization energy at 298.15 K (kcal/mol): -1837.952525694
Atomization enthalpy at 298.15 K (kcal/mol): -1849.214429717
Atomization free energy at 298.15 K (kcal/mol): -1693.7076593731