Molecule SMILES: CC(O)CC(C)CCO
Rotational constants A, B, C (GHz): 2.33714, 0.72702, 0.64076
Dipole moment mu (Debye): 1.676
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1894.6954
Zero-point vibrational energy (Hartree): 0.22593
Internal energy at 0 K (Hartree): -426.62833
Internal energy at 298.15 K (Hartree): -426.616363
Enthalpy at 298.15 K (Hartree): -426.615419
Free energy at 298.15 K (Hartree): -426.666606
Heat capacity at 298.15 K (cal/mol K): 42.813
Atomization energy at 0 K (kcal/mol): -2238.5756066001
Atomization energy at 298.15 K (kcal/mol): -2253.28441756
Atomization enthalpy at 298.15 K (kcal/mol): -2267.511301608
Atomization free energy at 298.15 K (kcal/mol): -2072.9703339191