Molecule SMILES: CC(C1CCO1)C(C)=O
Rotational constants A, B, C (GHz): 2.85301, 1.07521, 0.91467
Dipole moment mu (Debye): 2.165
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1369.0512
Zero-point vibrational energy (Hartree): 0.180032
Internal energy at 0 K (Hartree): -424.232703
Internal energy at 298.15 K (Hartree): -424.222441
Enthalpy at 298.15 K (Hartree): -424.221496
Free energy at 298.15 K (Hartree): -424.269524
Heat capacity at 298.15 K (cal/mol K): 35.868
Atomization energy at 0 K (kcal/mol): -1991.0013432851
Atomization energy at 298.15 K (kcal/mol): -2003.2258461141
Atomization enthalpy at 298.15 K (kcal/mol): -2015.080118633
Atomization free energy at 298.15 K (kcal/mol): -1851.224968553