Molecule SMILES: CNC1C(=O)COC1=N
Rotational constants A, B, C (GHz): 2.16903, 1.68699, 0.986
Dipole moment mu (Debye): 1.8015
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1166.9882
Zero-point vibrational energy (Hartree): 0.135723
Internal energy at 0 K (Hartree): -455.158918
Internal energy at 298.15 K (Hartree): -455.150279
Enthalpy at 298.15 K (Hartree): -455.149335
Free energy at 298.15 K (Hartree): -455.192792
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1647.8348689461
Atomization energy at 298.15 K (kcal/mol): -1657.522352888
Atomization enthalpy at 298.15 K (kcal/mol): -1667.005268896
Atomization free energy at 298.15 K (kcal/mol): -1532.334934897