Molecule SMILES: CC12C3COC1OCC23
Rotational constants A, B, C (GHz): 2.25194, 1.97852, 1.70017
Dipole moment mu (Debye): 2.7998
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 937.1164
Zero-point vibrational energy (Hartree): 0.161663
Internal energy at 0 K (Hartree): -423.030803
Internal energy at 298.15 K (Hartree): -423.023463
Enthalpy at 298.15 K (Hartree): -423.022519
Free energy at 298.15 K (Hartree): -423.062435
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1864.6498960991
Atomization energy at 298.15 K (kcal/mol): -1876.930874738
Atomization enthalpy at 298.15 K (kcal/mol): -1887.599782756
Atomization free energy at 298.15 K (kcal/mol): -1734.988338938