Molecule SMILES: OC12CC1C1OC(=O)C21
Rotational constants A, B, C (GHz): 3.18123, 1.50696, 1.29949
Dipole moment mu (Debye): 3.251
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 969.1265
Zero-point vibrational energy (Hartree): 0.112481
Internal energy at 0 K (Hartree): -457.735299
Internal energy at 298.15 K (Hartree): -457.728212
Enthalpy at 298.15 K (Hartree): -457.727268
Free energy at 298.15 K (Hartree): -457.766709
Heat capacity at 298.15 K (cal/mol K): 27.928
Atomization energy at 0 K (kcal/mol): -1543.2278636281
Atomization energy at 298.15 K (kcal/mol): -1552.112763559
Atomization enthalpy at 298.15 K (kcal/mol): -1560.409687557
Atomization free energy at 298.15 K (kcal/mol): -1439.9128993411