Molecule SMILES: CC(O)C12CC(C1)C2C
Rotational constants A, B, C (GHz): 2.40641, 1.33384, 1.13704
Dipole moment mu (Debye): 1.2689
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1235.1064
Zero-point vibrational energy (Hartree): 0.20508
Internal energy at 0 K (Hartree): -388.246365
Internal energy at 298.15 K (Hartree): -388.236823
Enthalpy at 298.15 K (Hartree): -388.235878
Free energy at 298.15 K (Hartree): -388.280537
Heat capacity at 298.15 K (cal/mol K): 36.94
Atomization energy at 0 K (kcal/mol): -2135.9076040921
Atomization energy at 298.15 K (kcal/mol): -2150.361646398
Atomization enthalpy at 298.15 K (kcal/mol): -2163.401910927
Atomization free energy at 298.15 K (kcal/mol): -1981.354019919