Molecule SMILES: NC1=CC(=N)NC(=O)C1
Rotational constants A, B, C (GHz): 1.98348, 1.77675, 0.94321
Dipole moment mu (Debye): 3.4582
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1175.1463
Zero-point vibrational energy (Hartree): 0.126696
Internal energy at 0 K (Hartree): -434.136994
Internal energy at 298.15 K (Hartree): -434.128951
Enthalpy at 298.15 K (Hartree): -434.128007
Free energy at 298.15 K (Hartree): -434.169795
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -1622.149043049
Atomization energy at 298.15 K (kcal/mol): -1631.321969611
Atomization enthalpy at 298.15 K (kcal/mol): -1640.2118896141
Atomization free energy at 298.15 K (kcal/mol): -1512.609189482