Molecule SMILES: OC12CC1COC(=O)C2
Rotational constants A, B, C (GHz): 2.83452, 1.48863, 1.16317
Dipole moment mu (Debye): 3.472
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1056.1192
Zero-point vibrational energy (Hartree): 0.136246
Internal energy at 0 K (Hartree): -458.988351
Internal energy at 298.15 K (Hartree): -458.980506
Enthalpy at 298.15 K (Hartree): -458.979562
Free energy at 298.15 K (Hartree): -459.020594
Heat capacity at 298.15 K (cal/mol K): 30.489
Atomization energy at 0 K (kcal/mol): -1701.6776511821
Atomization energy at 298.15 K (kcal/mol): -1711.864004779
Atomization enthalpy at 298.15 K (kcal/mol): -1721.346920787
Atomization free energy at 298.15 K (kcal/mol): -1585.51444012