Molecule SMILES: CC(=O)OC1CCC1
Rotational constants A, B, C (GHz): 5.25471, 1.16856, 1.05283
Dipole moment mu (Debye): 1.8377
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1162.4577
Zero-point vibrational energy (Hartree): 0.152727
Internal energy at 0 K (Hartree): -384.973422
Internal energy at 298.15 K (Hartree): -384.964856
Enthalpy at 298.15 K (Hartree): -384.963912
Free energy at 298.15 K (Hartree): -385.007973
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1732.4908531181
Atomization energy at 298.15 K (kcal/mol): -1743.11332547
Atomization enthalpy at 298.15 K (kcal/mol): -1753.189864992
Atomization free energy at 298.15 K (kcal/mol): -1613.788113133