Molecule SMILES: OC1C2NCCOC12
Rotational constants A, B, C (GHz): 3.09222, 2.18544, 1.87754
Dipole moment mu (Debye): 3.4002
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 790.2275
Zero-point vibrational energy (Hartree): 0.144739
Internal energy at 0 K (Hartree): -400.956014
Internal energy at 298.15 K (Hartree): -400.949245
Enthalpy at 298.15 K (Hartree): -400.948301
Free energy at 298.15 K (Hartree): -400.986738
Heat capacity at 298.15 K (cal/mol K): 26.923
Atomization energy at 0 K (kcal/mol): -1572.963005102
Atomization energy at 298.15 K (kcal/mol): -1583.823930874
Atomization enthalpy at 298.15 K (kcal/mol): -1593.307474391
Atomization free energy at 298.15 K (kcal/mol): -1458.236162141