Molecule SMILES: OCC12C3CC1C(O)C23
Rotational constants A, B, C (GHz): 2.65895, 1.38776, 1.15602
Dipole moment mu (Debye): 1.9807
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1123.1533
Zero-point vibrational energy (Hartree): 0.159565
Internal energy at 0 K (Hartree): -422.962849
Internal energy at 298.15 K (Hartree): -422.954584
Enthalpy at 298.15 K (Hartree): -422.95364
Free energy at 298.15 K (Hartree): -422.995683
Heat capacity at 298.15 K (cal/mol K): 32.151
Atomization energy at 0 K (kcal/mol): -1822.0081495131
Atomization energy at 298.15 K (kcal/mol): -1833.7086823271
Atomization enthalpy at 298.15 K (kcal/mol): -1844.377590345
Atomization free energy at 298.15 K (kcal/mol): -1693.1008581701