Molecule SMILES: Cc1cn(c(c1C)N)C
Rotational constants A, B, C (GHz): 2.36834, 1.50231, 0.93954
Dipole moment mu (Debye): 1.2274
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1294.766
Zero-point vibrational energy (Hartree): 0.181734
Internal energy at 0 K (Hartree): -383.314669
Internal energy at 298.15 K (Hartree): -383.304032
Enthalpy at 298.15 K (Hartree): -383.303087
Free energy at 298.15 K (Hartree): -383.350395
Heat capacity at 298.15 K (cal/mol K): 37.829
Atomization energy at 0 K (kcal/mol): -2018.236488903
Atomization energy at 298.15 K (kcal/mol): -2030.2256758571
Atomization enthalpy at 298.15 K (kcal/mol): -2042.079948376
Atomization free energy at 298.15 K (kcal/mol): -1877.668825322