Molecule SMILES: CC12OC3COCC1C23
Rotational constants A, B, C (GHz): 3.15575, 1.61801, 1.36885
Dipole moment mu (Debye): 2.5121
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1004.7808
Zero-point vibrational energy (Hartree): 0.16047
Internal energy at 0 K (Hartree): -422.988911
Internal energy at 298.15 K (Hartree): -422.981443
Enthalpy at 298.15 K (Hartree): -422.980499
Free energy at 298.15 K (Hartree): -423.020432
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1838.362289071
Atomization energy at 298.15 K (kcal/mol): -1850.562946558
Atomization enthalpy at 298.15 K (kcal/mol): -1861.231854576
Atomization free energy at 298.15 K (kcal/mol): -1708.6310784111