Molecule SMILES: c1coc(n1)N
Rotational constants A, B, C (GHz): 9.35884, 3.9125, 2.76625
Dipole moment mu (Debye): 1.8589
Isotropic polarizability alpha (Bohr^3): 43.86
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 444.8744
Zero-point vibrational energy (Hartree): 0.075481
Internal energy at 0 K (Hartree): -301.381127
Internal energy at 298.15 K (Hartree): -301.376265
Enthalpy at 298.15 K (Hartree): -301.375321
Free energy at 298.15 K (Hartree): -301.409022
Heat capacity at 298.15 K (cal/mol K): 17.958
Atomization energy at 0 K (kcal/mol): -1008.669261762
Atomization energy at 298.15 K (kcal/mol): -1014.505722971
Atomization enthalpy at 298.15 K (kcal/mol): -1019.839549471
Atomization free energy at 298.15 K (kcal/mol): -943.796753833