Molecule SMILES: CCC1C(O)C1CC=O
Rotational constants A, B, C (GHz): 3.41226, 0.80608, 0.74434
Dipole moment mu (Debye): 4.2298
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1596.8606
Zero-point vibrational energy (Hartree): 0.179799
Internal energy at 0 K (Hartree): -424.219025
Internal energy at 298.15 K (Hartree): -424.208542
Enthalpy at 298.15 K (Hartree): -424.207598
Free energy at 298.15 K (Hartree): -424.255868
Heat capacity at 298.15 K (cal/mol K): 36.984
Atomization energy at 0 K (kcal/mol): -1982.4182751831
Atomization energy at 298.15 K (kcal/mol): -1994.5040985231
Atomization enthalpy at 298.15 K (kcal/mol): -2006.3589985511
Atomization free energy at 298.15 K (kcal/mol): -1842.6557056491