Molecule SMILES: CCc1c([nH]nn1)NC
Rotational constants A, B, C (GHz): 2.18238, 1.41231, 0.92582
Dipole moment mu (Debye): 5.6211
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1302.9924
Zero-point vibrational energy (Hartree): 0.159986
Internal energy at 0 K (Hartree): -415.386323
Internal energy at 298.15 K (Hartree): -415.376795
Enthalpy at 298.15 K (Hartree): -415.375851
Free energy at 298.15 K (Hartree): -415.421842
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -1765.991676101
Atomization energy at 298.15 K (kcal/mol): -1776.8984100301
Atomization enthalpy at 298.15 K (kcal/mol): -1787.5673180481
Atomization free energy at 298.15 K (kcal/mol): -1638.0488660911