Molecule SMILES: C1OC1C1OCC2NC12
Rotational constants A, B, C (GHz): 3.8326, 1.1963, 1.01461
Dipole moment mu (Debye): 2.3208
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1178.1976
Zero-point vibrational energy (Hartree): 0.148872
Internal energy at 0 K (Hartree): -439.030657
Internal energy at 298.15 K (Hartree): -439.023019
Enthalpy at 298.15 K (Hartree): -439.022075
Free energy at 298.15 K (Hartree): -439.063401
Heat capacity at 298.15 K (cal/mol K): 28.994
Atomization energy at 0 K (kcal/mol): -1715.9541084411
Atomization energy at 298.15 K (kcal/mol): -1727.158909145
Atomization enthalpy at 298.15 K (kcal/mol): -1737.234821158
Atomization free energy at 298.15 K (kcal/mol): -1593.367715255