Molecule SMILES: CCC12C(C)C1OC2=O
Rotational constants A, B, C (GHz): 2.08453, 1.54429, 1.21314
Dipole moment mu (Debye): 4.0837
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1145.6653
Zero-point vibrational energy (Hartree): 0.157836
Internal energy at 0 K (Hartree): -423.035582
Internal energy at 298.15 K (Hartree): -423.026474
Enthalpy at 298.15 K (Hartree): -423.02553
Free energy at 298.15 K (Hartree): -423.069697
Heat capacity at 298.15 K (cal/mol K): 33.407
Atomization energy at 0 K (kcal/mol): -1867.64876161
Atomization energy at 298.15 K (kcal/mol): -1878.8203043371
Atomization enthalpy at 298.15 K (kcal/mol): -1889.489212355
Atomization free energy at 298.15 K (kcal/mol): -1739.5453092961