Molecule SMILES: CC1CN(C=N1)C(N)=O
Rotational constants A, B, C (GHz): 3.88827, 1.07387, 0.88251
Dipole moment mu (Debye): 1.9061
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1307.6331
Zero-point vibrational energy (Hartree): 0.149177
Internal energy at 0 K (Hartree): -435.326501
Internal energy at 298.15 K (Hartree): -435.317672
Enthalpy at 298.15 K (Hartree): -435.316728
Free energy at 298.15 K (Hartree): -435.360603
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -1740.723771198
Atomization energy at 298.15 K (kcal/mol): -1751.1805811741
Atomization enthalpy at 298.15 K (kcal/mol): -1761.256493187
Atomization free energy at 298.15 K (kcal/mol): -1618.629345068