Molecule SMILES: NC1=CC(=O)N(C1)C=N
Rotational constants A, B, C (GHz): 3.55521, 1.20655, 0.90642
Dipole moment mu (Debye): 7.792
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1223.9232
Zero-point vibrational energy (Hartree): 0.125521
Internal energy at 0 K (Hartree): -434.113015
Internal energy at 298.15 K (Hartree): -434.104557
Enthalpy at 298.15 K (Hartree): -434.103612
Free energy at 298.15 K (Hartree): -434.14626
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -1607.102004738
Atomization energy at 298.15 K (kcal/mol): -1616.014515065
Atomization enthalpy at 298.15 K (kcal/mol): -1624.903807559
Atomization free energy at 298.15 K (kcal/mol): -1497.840765167