Molecule SMILES: OC12CC3OC(C1)C23O
Rotational constants A, B, C (GHz): 2.40132, 1.8536, 1.62991
Dipole moment mu (Debye): 0.4475
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 912.0615
Zero-point vibrational energy (Hartree): 0.135039
Internal energy at 0 K (Hartree): -458.903922
Internal energy at 298.15 K (Hartree): -458.896203
Enthalpy at 298.15 K (Hartree): -458.895259
Free energy at 298.15 K (Hartree): -458.935573
Heat capacity at 298.15 K (cal/mol K): 30.717
Atomization energy at 0 K (kcal/mol): -1648.6976938211
Atomization energy at 298.15 K (kcal/mol): -1658.963113552
Atomization enthalpy at 298.15 K (kcal/mol): -1668.44602956
Atomization free energy at 298.15 K (kcal/mol): -1532.162997431