Molecule SMILES: CC12CN1C(CO)=NC2
Rotational constants A, B, C (GHz): 3.98333, 1.10408, 0.98341
Dipole moment mu (Debye): 3.5463
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1250.5705
Zero-point vibrational energy (Hartree): 0.159443
Internal energy at 0 K (Hartree): -419.197825
Internal energy at 298.15 K (Hartree): -419.189173
Enthalpy at 298.15 K (Hartree): -419.188229
Free energy at 298.15 K (Hartree): -419.230978
Heat capacity at 298.15 K (cal/mol K): 32.682
Atomization energy at 0 K (kcal/mol): -1808.5825944581
Atomization energy at 298.15 K (kcal/mol): -1820.03965378
Atomization enthalpy at 298.15 K (kcal/mol): -1830.708561798
Atomization free energy at 298.15 K (kcal/mol): -1679.51528832