Molecule SMILES: Cc1c(c[nH]n1)N(C)C
Rotational constants A, B, C (GHz): 2.55061, 1.43623, 1.00296
Dipole moment mu (Debye): 2.2879
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1228.4821
Zero-point vibrational energy (Hartree): 0.171413
Internal energy at 0 K (Hartree): -399.340137
Internal energy at 298.15 K (Hartree): -399.330694
Enthalpy at 298.15 K (Hartree): -399.32975
Free energy at 298.15 K (Hartree): -399.374288
Heat capacity at 298.15 K (cal/mol K): 34.871
Atomization energy at 0 K (kcal/mol): -1885.613716771
Atomization energy at 298.15 K (kcal/mol): -1897.462969218
Atomization enthalpy at 298.15 K (kcal/mol): -1908.724873241
Atomization free energy at 298.15 K (kcal/mol): -1750.435100482