Molecule SMILES: Cc1cnnn1C(=O)N
Rotational constants A, B, C (GHz): 2.6911, 1.71526, 1.05432
Dipole moment mu (Debye): 1.2399
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1063.8132
Zero-point vibrational energy (Hartree): 0.113559
Internal energy at 0 K (Hartree): -450.17464
Internal energy at 298.15 K (Hartree): -450.166408
Enthalpy at 298.15 K (Hartree): -450.165464
Free energy at 298.15 K (Hartree): -450.207749
Heat capacity at 298.15 K (cal/mol K): 29.844
Atomization energy at 0 K (kcal/mol): -1497.168075519
Atomization energy at 298.15 K (kcal/mol): -1505.333222627
Atomization enthalpy at 298.15 K (kcal/mol): -1513.630146625
Atomization free energy at 298.15 K (kcal/mol): -1394.198868691