Molecule SMILES: CCC(=O)CC1CCO1
Rotational constants A, B, C (GHz): 3.38951, 0.89088, 0.78032
Dipole moment mu (Debye): 3.2549
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1541.5884
Zero-point vibrational energy (Hartree): 0.180813
Internal energy at 0 K (Hartree): -424.233189
Internal energy at 298.15 K (Hartree): -424.223222
Enthalpy at 298.15 K (Hartree): -424.222278
Free energy at 298.15 K (Hartree): -424.269633
Heat capacity at 298.15 K (cal/mol K): 34.97
Atomization energy at 0 K (kcal/mol): -1991.3063126591
Atomization energy at 298.15 K (kcal/mol): -2003.7159306431
Atomization enthalpy at 298.15 K (kcal/mol): -2015.570830671
Atomization free energy at 298.15 K (kcal/mol): -1851.293367034