Molecule SMILES: Cc1cncn1C(=O)C
Rotational constants A, B, C (GHz): 2.61962, 1.63271, 1.01849
Dipole moment mu (Debye): 1.6527
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1134.2067
Zero-point vibrational energy (Hartree): 0.136322
Internal energy at 0 K (Hartree): -418.081072
Internal energy at 298.15 K (Hartree): -418.072594
Enthalpy at 298.15 K (Hartree): -418.07165
Free energy at 298.15 K (Hartree): -418.114376
Heat capacity at 298.15 K (cal/mol K): 31.081
Atomization energy at 0 K (kcal/mol): -1735.661656095
Atomization energy at 298.15 K (kcal/mol): -1745.450796495
Atomization enthalpy at 298.15 K (kcal/mol): -1754.933712503
Atomization free energy at 298.15 K (kcal/mol): -1620.060065588