Molecule SMILES: CC1=CNC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.20913, 1.4316, 0.99601
Dipole moment mu (Debye): 4.1204
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1122.4961
Zero-point vibrational energy (Hartree): 0.113779
Internal energy at 0 K (Hartree): -454.022648
Internal energy at 298.15 K (Hartree): -454.014728
Enthalpy at 298.15 K (Hartree): -454.013784
Free energy at 298.15 K (Hartree): -454.055268
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1562.6668374301
Atomization energy at 298.15 K (kcal/mol): -1571.028394855
Atomization enthalpy at 298.15 K (kcal/mol): -1579.325318853
Atomization free energy at 298.15 K (kcal/mol): -1459.750968867