Molecule SMILES: NC12CC1N(C=O)C2=N
Rotational constants A, B, C (GHz): 3.3207, 1.32763, 1.04604
Dipole moment mu (Debye): 3.7445
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1119.8966
Zero-point vibrational energy (Hartree): 0.124656
Internal energy at 0 K (Hartree): -434.051144
Internal energy at 298.15 K (Hartree): -434.042839
Enthalpy at 298.15 K (Hartree): -434.041895
Free energy at 298.15 K (Hartree): -434.084161
Heat capacity at 298.15 K (cal/mol K): 30.809
Atomization energy at 0 K (kcal/mol): -1568.277395399
Atomization energy at 298.15 K (kcal/mol): -1577.285914603
Atomization enthalpy at 298.15 K (kcal/mol): -1586.175834606
Atomization free energy at 298.15 K (kcal/mol): -1458.873083776