Molecule SMILES: CCc1nc(n(n1)C)N
Rotational constants A, B, C (GHz): 3.35842, 1.11244, 0.89081
Dipole moment mu (Debye): 3.2845
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1354.3823
Zero-point vibrational energy (Hartree): 0.160537
Internal energy at 0 K (Hartree): -415.430933
Internal energy at 298.15 K (Hartree): -415.421364
Enthalpy at 298.15 K (Hartree): -415.42042
Free energy at 298.15 K (Hartree): -415.465871
Heat capacity at 298.15 K (cal/mol K): 34.092
Atomization energy at 0 K (kcal/mol): -1793.984852591
Atomization energy at 298.15 K (kcal/mol): -1804.865858651
Atomization enthalpy at 298.15 K (kcal/mol): -1815.534766669
Atomization free energy at 298.15 K (kcal/mol): -1665.677459852