Molecule SMILES: CC(C)C(O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.20085, 1.0767, 1.05535
Dipole moment mu (Debye): 1.4383
Isotropic polarizability alpha (Bohr^3): 91.47
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1433.5898
Zero-point vibrational energy (Hartree): 0.248812
Internal energy at 0 K (Hartree): -390.703225
Internal energy at 298.15 K (Hartree): -390.691303
Enthalpy at 298.15 K (Hartree): -390.690359
Free energy at 298.15 K (Hartree): -390.739399
Heat capacity at 298.15 K (cal/mol K): 45.486
Atomization energy at 0 K (kcal/mol): -2421.906126004
Atomization energy at 298.15 K (kcal/mol): -2438.4209078661
Atomization enthalpy at 298.15 K (kcal/mol): -2453.833783924
Atomization free energy at 298.15 K (kcal/mol): -2241.866891305