Molecule SMILES: CCC1C(O)C1(C)O
Rotational constants A, B, C (GHz): 2.86948, 1.42911, 1.27722
Dipole moment mu (Debye): 2.1129
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1090.0955
Zero-point vibrational energy (Hartree): 0.174191
Internal energy at 0 K (Hartree): -386.124091
Internal energy at 298.15 K (Hartree): -386.114337
Enthalpy at 298.15 K (Hartree): -386.113393
Free energy at 298.15 K (Hartree): -386.158091
Heat capacity at 298.15 K (cal/mol K): 35.922
Atomization energy at 0 K (kcal/mol): -1826.6943867251
Atomization energy at 298.15 K (kcal/mol): -1838.348483873
Atomization enthalpy at 298.15 K (kcal/mol): -1849.611015405
Atomization free energy at 298.15 K (kcal/mol): -1694.2749275091