Molecule SMILES: OCC12OC3CC1CC23
Rotational constants A, B, C (GHz): 2.99659, 1.54072, 1.39499
Dipole moment mu (Debye): 1.9688
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1005.5043
Zero-point vibrational energy (Hartree): 0.161198
Internal energy at 0 K (Hartree): -422.981537
Internal energy at 298.15 K (Hartree): -422.974248
Enthalpy at 298.15 K (Hartree): -422.973304
Free energy at 298.15 K (Hartree): -423.013361
Heat capacity at 298.15 K (cal/mol K): 29.546
Atomization energy at 0 K (kcal/mol): -1833.7350377051
Atomization energy at 298.15 K (kcal/mol): -1846.048019303
Atomization enthalpy at 298.15 K (kcal/mol): -1856.716927321
Atomization free energy at 298.15 K (kcal/mol): -1704.193962272