Molecule SMILES: C1CN1C1COC11CC1
Rotational constants A, B, C (GHz): 2.87898, 1.32668, 1.02271
Dipole moment mu (Debye): 2.4236
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1211.6667
Zero-point vibrational energy (Hartree): 0.170391
Internal energy at 0 K (Hartree): -403.072717
Internal energy at 298.15 K (Hartree): -403.064258
Enthalpy at 298.15 K (Hartree): -403.063314
Free energy at 298.15 K (Hartree): -403.106455
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1878.68036983
Atomization energy at 298.15 K (kcal/mol): -1891.147718642
Atomization enthalpy at 298.15 K (kcal/mol): -1902.409622665
Atomization free energy at 298.15 K (kcal/mol): -1743.60278249