Molecule SMILES: CC(O)C1(O)CC(=O)C1
Rotational constants A, B, C (GHz): 2.87617, 1.07032, 1.04812
Dipole moment mu (Debye): 3.4147
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1246.5055
Zero-point vibrational energy (Hartree): 0.155841
Internal energy at 0 K (Hartree): -460.169775
Internal energy at 298.15 K (Hartree): -460.160252
Enthalpy at 298.15 K (Hartree): -460.159307
Free energy at 298.15 K (Hartree): -460.204178
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -1815.1802240841
Atomization energy at 298.15 K (kcal/mol): -1826.090723067
Atomization enthalpy at 298.15 K (kcal/mol): -1836.759003576
Atomization free energy at 298.15 K (kcal/mol): -1687.00147069