Molecule SMILES: CNC(=O)c1cnoc1
Rotational constants A, B, C (GHz): 4.63362, 0.99046, 0.82368
Dipole moment mu (Debye): 4.4651
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1323.7659
Zero-point vibrational energy (Hartree): 0.112997
Internal energy at 0 K (Hartree): -453.967199
Internal energy at 298.15 K (Hartree): -453.958711
Enthalpy at 298.15 K (Hartree): -453.957767
Free energy at 298.15 K (Hartree): -454.001923
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1527.872090889
Atomization energy at 298.15 K (kcal/mol): -1535.877223202
Atomization enthalpy at 298.15 K (kcal/mol): -1544.1741472
Atomization free energy at 298.15 K (kcal/mol): -1426.276501262