Molecule SMILES: Cc1nnn(n1)C(=O)N
Rotational constants A, B, C (GHz): 4.51332, 1.1507, 0.92217
Dipole moment mu (Debye): 1.7986
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1197.9294
Zero-point vibrational energy (Hartree): 0.101131
Internal energy at 0 K (Hartree): -466.214465
Internal energy at 298.15 K (Hartree): -466.206057
Enthalpy at 298.15 K (Hartree): -466.205113
Free energy at 298.15 K (Hartree): -466.248442
Heat capacity at 298.15 K (cal/mol K): 29.155
Atomization energy at 0 K (kcal/mol): -1373.5544501
Atomization energy at 298.15 K (kcal/mol): -1380.719975371
Atomization enthalpy at 298.15 K (kcal/mol): -1388.423903364
Atomization free energy at 298.15 K (kcal/mol): -1277.507295051