Molecule SMILES: CC(O)C1CC1OC=O
Rotational constants A, B, C (GHz): 2.4421, 1.15975, 0.87021
Dipole moment mu (Debye): 5.3223
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1349.0184
Zero-point vibrational energy (Hartree): 0.156443
Internal energy at 0 K (Hartree): -460.165512
Internal energy at 298.15 K (Hartree): -460.155643
Enthalpy at 298.15 K (Hartree): -460.154699
Free energy at 298.15 K (Hartree): -460.200896
Heat capacity at 298.15 K (cal/mol K): 35.271
Atomization energy at 0 K (kcal/mol): -1812.5051532171
Atomization energy at 298.15 K (kcal/mol): -1823.1985340861
Atomization enthalpy at 298.15 K (kcal/mol): -1833.867442104
Atomization free energy at 298.15 K (kcal/mol): -1684.941986152