Molecule SMILES: CCc1c(cn(n1)C)N
Rotational constants A, B, C (GHz): 2.64925, 1.24274, 0.90902
Dipole moment mu (Debye): 2.4067
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1343.7407
Zero-point vibrational energy (Hartree): 0.171402
Internal energy at 0 K (Hartree): -399.3533
Internal energy at 298.15 K (Hartree): -399.343299
Enthalpy at 298.15 K (Hartree): -399.342355
Free energy at 298.15 K (Hartree): -399.388848
Heat capacity at 298.15 K (cal/mol K): 35.6
Atomization energy at 0 K (kcal/mol): -1893.873617738
Atomization energy at 298.15 K (kcal/mol): -1905.372720163
Atomization enthalpy at 298.15 K (kcal/mol): -1916.634624186
Atomization free energy at 298.15 K (kcal/mol): -1759.5716315221