Molecule SMILES: C1NC11COCC11CO1
Rotational constants A, B, C (GHz): 2.11332, 2.07153, 1.25685
Dipole moment mu (Debye): 2.0544
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1016.9818
Zero-point vibrational energy (Hartree): 0.148602
Internal energy at 0 K (Hartree): -439.030087
Internal energy at 298.15 K (Hartree): -439.022361
Enthalpy at 298.15 K (Hartree): -439.021417
Free energy at 298.15 K (Hartree): -439.062984
Heat capacity at 298.15 K (cal/mol K): 29.737
Atomization energy at 0 K (kcal/mol): -1715.596428311
Atomization energy at 298.15 K (kcal/mol): -1726.746008223
Atomization enthalpy at 298.15 K (kcal/mol): -1736.821920236
Atomization free energy at 298.15 K (kcal/mol): -1593.106044002