Molecule SMILES: C1NC11C2C3OC1C23
Rotational constants A, B, C (GHz): 4.83129, 2.02079, 1.85313
Dipole moment mu (Debye): 0.8628
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 742.947
Zero-point vibrational energy (Hartree): 0.119925
Internal energy at 0 K (Hartree): -362.548201
Internal energy at 298.15 K (Hartree): -362.542352
Enthalpy at 298.15 K (Hartree): -362.541408
Free energy at 298.15 K (Hartree): -362.5779
Heat capacity at 298.15 K (cal/mol K): 23.921
Atomization energy at 0 K (kcal/mol): -1454.075149962
Atomization energy at 298.15 K (kcal/mol): -1463.736906035
Atomization enthalpy at 298.15 K (kcal/mol): -1472.034457542
Atomization free energy at 298.15 K (kcal/mol): -1352.33209572