Molecule SMILES: Cc1[nH]cc(n1)N(C)C
Rotational constants A, B, C (GHz): 3.80551, 1.0836, 0.86456
Dipole moment mu (Debye): 2.6973
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.169
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1377.8162
Zero-point vibrational energy (Hartree): 0.170817
Internal energy at 0 K (Hartree): -399.368095
Internal energy at 298.15 K (Hartree): -399.358204
Enthalpy at 298.15 K (Hartree): -399.35726
Free energy at 298.15 K (Hartree): -399.403832
Heat capacity at 298.15 K (cal/mol K): 35.376
Atomization energy at 0 K (kcal/mol): -1903.157613393
Atomization energy at 298.15 K (kcal/mol): -1914.725741808
Atomization enthalpy at 298.15 K (kcal/mol): -1925.987645831
Atomization free energy at 298.15 K (kcal/mol): -1768.9742263781