Molecule SMILES: c1c2n(nn1)C(=O)CN2
Rotational constants A, B, C (GHz): 3.27938, 1.80985, 1.17692
Dipole moment mu (Debye): 6.4859
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 940.8602
Zero-point vibrational energy (Hartree): 0.092108
Internal energy at 0 K (Hartree): -448.937998
Internal energy at 298.15 K (Hartree): -448.931541
Enthalpy at 298.15 K (Hartree): -448.930597
Free energy at 298.15 K (Hartree): -448.968979
Heat capacity at 298.15 K (cal/mol K): 24.568
Atomization energy at 0 K (kcal/mol): -1349.015710655
Atomization energy at 298.15 K (kcal/mol): -1356.51758075
Atomization enthalpy at 298.15 K (kcal/mol): -1363.628512738
Atomization free energy at 298.15 K (kcal/mol): -1258.082126447