Molecule SMILES: Cc1cn(c(n1)C)C
Rotational constants A, B, C (GHz): 3.77115, 1.70485, 1.20057
Dipole moment mu (Debye): 3.4364
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1031.3012
Zero-point vibrational energy (Hartree): 0.153685
Internal energy at 0 K (Hartree): -344.041032
Internal energy at 298.15 K (Hartree): -344.032184
Enthalpy at 298.15 K (Hartree): -344.03124
Free energy at 298.15 K (Hartree): -344.074948
Heat capacity at 298.15 K (cal/mol K): 30.975
Atomization energy at 0 K (kcal/mol): -1750.717479532
Atomization energy at 298.15 K (kcal/mol): -1761.162994346
Atomization enthalpy at 298.15 K (kcal/mol): -1771.239533868
Atomization free energy at 298.15 K (kcal/mol): -1631.512104838