Molecule SMILES: CCC(=O)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.67936, 1.14734, 1.0397
Dipole moment mu (Debye): 1.6236
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1303.0324
Zero-point vibrational energy (Hartree): 0.179585
Internal energy at 0 K (Hartree): -424.237803
Internal energy at 298.15 K (Hartree): -424.227578
Enthalpy at 298.15 K (Hartree): -424.226634
Free energy at 298.15 K (Hartree): -424.274432
Heat capacity at 298.15 K (cal/mol K): 36.416
Atomization energy at 0 K (kcal/mol): -1994.2016391851
Atomization energy at 298.15 K (kcal/mol): -2006.449359847
Atomization enthalpy at 298.15 K (kcal/mol): -2018.304259875
Atomization free energy at 298.15 K (kcal/mol): -1854.304782725