Molecule SMILES: Cc1cncn1C(=O)N
Rotational constants A, B, C (GHz): 2.68931, 1.63581, 1.04073
Dipole moment mu (Debye): 2.8414
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1095.1749
Zero-point vibrational energy (Hartree): 0.126036
Internal energy at 0 K (Hartree): -434.146252
Internal energy at 298.15 K (Hartree): -434.138041
Enthalpy at 298.15 K (Hartree): -434.137097
Free energy at 298.15 K (Hartree): -434.179205
Heat capacity at 298.15 K (cal/mol K): 30.551
Atomization energy at 0 K (kcal/mol): -1627.958521371
Atomization energy at 298.15 K (kcal/mol): -1637.026026421
Atomization enthalpy at 298.15 K (kcal/mol): -1645.915946424
Atomization free energy at 298.15 K (kcal/mol): -1518.514049172