Molecule SMILES: OCC1C2CC(=O)C12O
Rotational constants A, B, C (GHz): 2.19719, 1.33115, 1.26312
Dipole moment mu (Debye): 3.9069
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1115.17
Zero-point vibrational energy (Hartree): 0.134012
Internal energy at 0 K (Hartree): -458.934401
Internal energy at 298.15 K (Hartree): -458.925445
Enthalpy at 298.15 K (Hartree): -458.924501
Free energy at 298.15 K (Hartree): -458.968377
Heat capacity at 298.15 K (cal/mol K): 32.911
Atomization energy at 0 K (kcal/mol): -1667.8235406321
Atomization energy at 298.15 K (kcal/mol): -1677.3127317301
Atomization enthalpy at 298.15 K (kcal/mol): -1686.7956477381
Atomization free energy at 298.15 K (kcal/mol): -1552.747802667