Molecule SMILES: CCC(O)C1(CC)CO1
Rotational constants A, B, C (GHz): 2.13584, 1.28626, 0.92006
Dipole moment mu (Debye): 1.6809
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1381.5044
Zero-point vibrational energy (Hartree): 0.203718
Internal energy at 0 K (Hartree): -425.413742
Internal energy at 298.15 K (Hartree): -425.403286
Enthalpy at 298.15 K (Hartree): -425.402342
Free energy at 298.15 K (Hartree): -425.44911
Heat capacity at 298.15 K (cal/mol K): 38.975
Atomization energy at 0 K (kcal/mol): -2104.2623252221
Atomization energy at 298.15 K (kcal/mol): -2118.142196793
Atomization enthalpy at 298.15 K (kcal/mol): -2131.183088831
Atomization free energy at 298.15 K (kcal/mol): -1950.203218141