Molecule SMILES: CC(O)CC(C)C(C)C
Rotational constants A, B, C (GHz): 2.64241, 0.84124, 0.69511
Dipole moment mu (Debye): 1.5095
Isotropic polarizability alpha (Bohr^3): 93.02
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1774.2509
Zero-point vibrational energy (Hartree): 0.249291
Internal energy at 0 K (Hartree): -390.704424
Internal energy at 298.15 K (Hartree): -390.692476
Enthalpy at 298.15 K (Hartree): -390.691532
Free energy at 298.15 K (Hartree): -390.74184
Heat capacity at 298.15 K (cal/mol K): 44.476
Atomization energy at 0 K (kcal/mol): -2422.6585092951
Atomization energy at 298.15 K (kcal/mol): -2439.156975923
Atomization enthalpy at 298.15 K (kcal/mol): -2454.569851981
Atomization free energy at 298.15 K (kcal/mol): -2243.398640774