Molecule SMILES: CC1(CO)C(O)CC1=O
Rotational constants A, B, C (GHz): 2.27882, 1.44325, 1.11095
Dipole moment mu (Debye): 3.8516
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1151.1198
Zero-point vibrational energy (Hartree): 0.156716
Internal energy at 0 K (Hartree): -460.164288
Internal energy at 298.15 K (Hartree): -460.154608
Enthalpy at 298.15 K (Hartree): -460.153664
Free energy at 298.15 K (Hartree): -460.198491
Heat capacity at 298.15 K (cal/mol K): 35.852
Atomization energy at 0 K (kcal/mol): -1811.7370822011
Atomization energy at 298.15 K (kcal/mol): -1822.549062271
Atomization enthalpy at 298.15 K (kcal/mol): -1833.217970289
Atomization free energy at 298.15 K (kcal/mol): -1683.4328270071