Molecule SMILES: C1C(CO1)CC=O
Rotational constants A, B, C (GHz): 8.38362, 1.31487, 1.20754
Dipole moment mu (Debye): 0.9463
Isotropic polarizability alpha (Bohr^3): 57.62
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 940.029
Zero-point vibrational energy (Hartree): 0.124043
Internal energy at 0 K (Hartree): -345.635068
Internal energy at 298.15 K (Hartree): -345.627732
Enthalpy at 298.15 K (Hartree): -345.626788
Free energy at 298.15 K (Hartree): -345.668001
Heat capacity at 298.15 K (cal/mol K): 24.457
Atomization energy at 0 K (kcal/mol): -1424.361343794
Atomization energy at 298.15 K (kcal/mol): -1433.089366475
Atomization enthalpy at 298.15 K (kcal/mol): -1441.387545491
Atomization free energy at 298.15 K (kcal/mol): -1327.1413744241