Molecule SMILES: OCC(=O)C12CC1CC2
Rotational constants A, B, C (GHz): 3.52393, 1.08655, 0.91642
Dipole moment mu (Debye): 3.6253
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1294.5858
Zero-point vibrational energy (Hartree): 0.158747
Internal energy at 0 K (Hartree): -423.016825
Internal energy at 298.15 K (Hartree): -423.008208
Enthalpy at 298.15 K (Hartree): -423.007264
Free energy at 298.15 K (Hartree): -423.050572
Heat capacity at 298.15 K (cal/mol K): 32.481
Atomization energy at 0 K (kcal/mol): -1855.878575297
Atomization energy at 298.15 K (kcal/mol): -1867.3582249431
Atomization enthalpy at 298.15 K (kcal/mol): -1878.027132961
Atomization free energy at 298.15 K (kcal/mol): -1727.544199671