Molecule SMILES: OC1COC2CN3C2C13
Rotational constants A, B, C (GHz): 2.6111, 1.87975, 1.42692
Dipole moment mu (Debye): 1.94
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 945.6251
Zero-point vibrational energy (Hartree): 0.150114
Internal energy at 0 K (Hartree): -439.023449
Internal energy at 298.15 K (Hartree): -439.016297
Enthalpy at 298.15 K (Hartree): -439.015352
Free energy at 298.15 K (Hartree): -439.054976
Heat capacity at 298.15 K (cal/mol K): 28.785
Atomization energy at 0 K (kcal/mol): -1711.4310235691
Atomization energy at 298.15 K (kcal/mol): -1722.940793647
Atomization enthalpy at 298.15 K (kcal/mol): -1733.016078151
Atomization free energy at 298.15 K (kcal/mol): -1588.0809519301