Molecule SMILES: Cn1cnc(nc1=O)N
Rotational constants A, B, C (GHz): 3.40753, 1.46286, 1.03003
Dipole moment mu (Debye): 4.1343
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1093.4887
Zero-point vibrational energy (Hartree): 0.114637
Internal energy at 0 K (Hartree): -450.215433
Internal energy at 298.15 K (Hartree): -450.207076
Enthalpy at 298.15 K (Hartree): -450.206131
Free energy at 298.15 K (Hartree): -450.248775
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1522.766050156
Atomization energy at 298.15 K (kcal/mol): -1530.852758639
Atomization enthalpy at 298.15 K (kcal/mol): -1539.149055128
Atomization free energy at 298.15 K (kcal/mol): -1419.943052925