Molecule SMILES: CC(=O)OCCC1CC1
Rotational constants A, B, C (GHz): 5.41925, 0.59248, 0.55935
Dipole moment mu (Debye): 1.9618
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 2011.6405
Zero-point vibrational energy (Hartree): 0.180559
Internal energy at 0 K (Hartree): -424.256027
Internal energy at 298.15 K (Hartree): -424.245679
Enthalpy at 298.15 K (Hartree): -424.244735
Free energy at 298.15 K (Hartree): -424.293629
Heat capacity at 298.15 K (cal/mol K): 35.848
Atomization energy at 0 K (kcal/mol): -2005.6373632011
Atomization energy at 298.15 K (kcal/mol): -2017.807900256
Atomization enthalpy at 298.15 K (kcal/mol): -2029.662800284
Atomization free energy at 298.15 K (kcal/mol): -1866.351072998