Molecule SMILES: CC1C(O)CCCC1=O
Rotational constants A, B, C (GHz): 2.04502, 1.74472, 1.16838
Dipole moment mu (Debye): 4.1095
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1138.962
Zero-point vibrational energy (Hartree): 0.182874
Internal energy at 0 K (Hartree): -424.26978
Internal energy at 298.15 K (Hartree): -424.260695
Enthalpy at 298.15 K (Hartree): -424.259751
Free energy at 298.15 K (Hartree): -424.303264
Heat capacity at 298.15 K (cal/mol K): 34.861
Atomization energy at 0 K (kcal/mol): -2014.2674944781
Atomization energy at 298.15 K (kcal/mol): -2027.2305754
Atomization enthalpy at 298.15 K (kcal/mol): -2039.085475428
Atomization free energy at 298.15 K (kcal/mol): -1872.397122213