Molecule SMILES: OCC12CC(C=O)C1O2
Rotational constants A, B, C (GHz): 5.08917, 0.85656, 0.82726
Dipole moment mu (Debye): 2.4399
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1379.3312
Zero-point vibrational energy (Hartree): 0.133919
Internal energy at 0 K (Hartree): -458.923254
Internal energy at 298.15 K (Hartree): -458.914481
Enthalpy at 298.15 K (Hartree): -458.913537
Free energy at 298.15 K (Hartree): -458.95755
Heat capacity at 298.15 K (cal/mol K): 31.586
Atomization energy at 0 K (kcal/mol): -1660.8286978091
Atomization energy at 298.15 K (kcal/mol): -1670.4327230541
Atomization enthalpy at 298.15 K (kcal/mol): -1679.915639062
Atomization free energy at 298.15 K (kcal/mol): -1545.9537627241