Molecule SMILES: CCC1(O)CC(O)C1=O
Rotational constants A, B, C (GHz): 2.7943, 1.19206, 1.02215
Dipole moment mu (Debye): 1.9317
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1238.5413
Zero-point vibrational energy (Hartree): 0.156018
Internal energy at 0 K (Hartree): -460.162789
Internal energy at 298.15 K (Hartree): -460.152734
Enthalpy at 298.15 K (Hartree): -460.15179
Free energy at 298.15 K (Hartree): -460.197707
Heat capacity at 298.15 K (cal/mol K): 36.48
Atomization energy at 0 K (kcal/mol): -1810.7964462101
Atomization energy at 298.15 K (kcal/mol): -1821.3731104051
Atomization enthalpy at 298.15 K (kcal/mol): -1832.0420184231
Atomization free energy at 298.15 K (kcal/mol): -1682.940859951