Molecule SMILES: OC12C3OCC(C13)C2=O
Rotational constants A, B, C (GHz): 2.58617, 1.92328, 1.38476
Dipole moment mu (Debye): 2.7642
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 919.4847
Zero-point vibrational energy (Hartree): 0.112508
Internal energy at 0 K (Hartree): -457.741334
Internal energy at 298.15 K (Hartree): -457.734113
Enthalpy at 298.15 K (Hartree): -457.733169
Free energy at 298.15 K (Hartree): -457.7729
Heat capacity at 298.15 K (cal/mol K): 27.88
Atomization energy at 0 K (kcal/mol): -1547.0148804431
Atomization energy at 298.15 K (kcal/mol): -1555.815694168
Atomization enthalpy at 298.15 K (kcal/mol): -1564.112618166
Atomization free energy at 298.15 K (kcal/mol): -1443.79780756