Molecule SMILES: CC12CN1C=NC2CO
Rotational constants A, B, C (GHz): 2.721, 1.3956, 1.11672
Dipole moment mu (Debye): 2.3201
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1140.58
Zero-point vibrational energy (Hartree): 0.16017
Internal energy at 0 K (Hartree): -419.18997
Internal energy at 298.15 K (Hartree): -419.18156
Enthalpy at 298.15 K (Hartree): -419.180616
Free energy at 298.15 K (Hartree): -419.222835
Heat capacity at 298.15 K (cal/mol K): 32.194
Atomization energy at 0 K (kcal/mol): -1803.653511263
Atomization energy at 298.15 K (kcal/mol): -1815.262427763
Atomization enthalpy at 298.15 K (kcal/mol): -1825.931335781
Atomization free energy at 298.15 K (kcal/mol): -1674.405482533