Molecule SMILES: Cn1ncc(=O)nn1
Rotational constants A, B, C (GHz): 5.85347, 1.6947, 1.32523
Dipole moment mu (Debye): 5.3236
Isotropic polarizability alpha (Bohr^3): 61.89
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 851.6899
Zero-point vibrational energy (Hartree): 0.083936
Internal energy at 0 K (Hartree): -410.797815
Internal energy at 298.15 K (Hartree): -410.790998
Enthalpy at 298.15 K (Hartree): -410.790053
Free energy at 298.15 K (Hartree): -410.829531
Heat capacity at 298.15 K (cal/mol K): 23.8
Atomization energy at 0 K (kcal/mol): -1164.897667456
Atomization energy at 298.15 K (kcal/mol): -1171.284454058
Atomization enthalpy at 298.15 K (kcal/mol): -1177.802390041
Atomization free energy at 298.15 K (kcal/mol): -1083.552420768