Molecule SMILES: Cc1c(cn[nH]1)N(C)C
Rotational constants A, B, C (GHz): 2.52242, 1.32817, 1.05987
Dipole moment mu (Debye): 2.0131
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1232.529
Zero-point vibrational energy (Hartree): 0.171339
Internal energy at 0 K (Hartree): -399.339268
Internal energy at 298.15 K (Hartree): -399.32965
Enthalpy at 298.15 K (Hartree): -399.328706
Free energy at 298.15 K (Hartree): -399.375355
Heat capacity at 298.15 K (cal/mol K): 34.647
Atomization energy at 0 K (kcal/mol): -1885.06841145
Atomization energy at 298.15 K (kcal/mol): -1896.8078498221
Atomization enthalpy at 298.15 K (kcal/mol): -1908.069753845
Atomization free energy at 298.15 K (kcal/mol): -1751.1046525851