Molecule SMILES: CC(O)CCC(C)(C)C
Rotational constants A, B, C (GHz): 2.8911, 0.72651, 0.68382
Dipole moment mu (Debye): 1.3814
Isotropic polarizability alpha (Bohr^3): 92.7
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1860.5452
Zero-point vibrational energy (Hartree): 0.24862
Internal energy at 0 K (Hartree): -390.70955
Internal energy at 298.15 K (Hartree): -390.697517
Enthalpy at 298.15 K (Hartree): -390.696572
Free energy at 298.15 K (Hartree): -390.746938
Heat capacity at 298.15 K (cal/mol K): 44.993
Atomization energy at 0 K (kcal/mol): -2425.875120429
Atomization energy at 298.15 K (kcal/mol): -2442.320248792
Atomization enthalpy at 298.15 K (kcal/mol): -2457.732497341
Atomization free energy at 298.15 K (kcal/mol): -2246.597681656