Molecule SMILES: CC(O)C1CC(C)(C)C1
Rotational constants A, B, C (GHz): 3.14395, 0.86796, 0.82837
Dipole moment mu (Debye): 1.461
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1579.4426
Zero-point vibrational energy (Hartree): 0.226625
Internal energy at 0 K (Hartree): -389.494728
Internal energy at 298.15 K (Hartree): -389.483975
Enthalpy at 298.15 K (Hartree): -389.483031
Free energy at 298.15 K (Hartree): -389.530147
Heat capacity at 298.15 K (cal/mol K): 41.063
Atomization energy at 0 K (kcal/mol): -2291.4150019451
Atomization energy at 298.15 K (kcal/mol): -2306.88623634
Atomization enthalpy at 298.15 K (kcal/mol): -2321.113120388
Atomization free energy at 298.15 K (kcal/mol): -2124.272959723