Molecule SMILES: CC(C)C(=O)CCO
Rotational constants A, B, C (GHz): 4.26826, 0.94408, 0.87753
Dipole moment mu (Debye): 1.1386
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1389.0533
Zero-point vibrational energy (Hartree): 0.173948
Internal energy at 0 K (Hartree): -386.162882
Internal energy at 298.15 K (Hartree): -386.152635
Enthalpy at 298.15 K (Hartree): -386.151691
Free energy at 298.15 K (Hartree): -386.198964
Heat capacity at 298.15 K (cal/mol K): 35.487
Atomization energy at 0 K (kcal/mol): -1851.0360883441
Atomization energy at 298.15 K (kcal/mol): -1862.380823555
Atomization enthalpy at 298.15 K (kcal/mol): -1873.643355087
Atomization free energy at 298.15 K (kcal/mol): -1719.923102866