Molecule SMILES: CC(O)C12CC(C)(C1)C2
Rotational constants A, B, C (GHz): 3.51454, 1.05049, 0.96589
Dipole moment mu (Debye): 1.5395
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1352.9239
Zero-point vibrational energy (Hartree): 0.204623
Internal energy at 0 K (Hartree): -388.253872
Internal energy at 298.15 K (Hartree): -388.24425
Enthalpy at 298.15 K (Hartree): -388.243306
Free energy at 298.15 K (Hartree): -388.287957
Heat capacity at 298.15 K (cal/mol K): 37.386
Atomization energy at 0 K (kcal/mol): -2140.6183141551
Atomization energy at 298.15 K (kcal/mol): -2155.0221557411
Atomization enthalpy at 298.15 K (kcal/mol): -2168.063047779
Atomization free energy at 298.15 K (kcal/mol): -1986.010136699