Molecule SMILES: Cc1c[nH]nc1N(C)C
Rotational constants A, B, C (GHz): 2.47582, 1.51095, 1.00879
Dipole moment mu (Debye): 1.5589
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.1891
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1219.1365
Zero-point vibrational energy (Hartree): 0.171652
Internal energy at 0 K (Hartree): -399.343989
Internal energy at 298.15 K (Hartree): -399.334535
Enthalpy at 298.15 K (Hartree): -399.33359
Free energy at 298.15 K (Hartree): -399.378043
Heat capacity at 298.15 K (cal/mol K): 34.875
Atomization energy at 0 K (kcal/mol): -1888.030881439
Atomization energy at 298.15 K (kcal/mol): -1899.873231287
Atomization enthalpy at 298.15 K (kcal/mol): -1911.134507801
Atomization free energy at 298.15 K (kcal/mol): -1752.791396777