Molecule SMILES: Cc1c[nH]c(n1)N(C)C
Rotational constants A, B, C (GHz): 3.74418, 1.10319, 0.86984
Dipole moment mu (Debye): 3.3173
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.1744
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1370.8916
Zero-point vibrational energy (Hartree): 0.170934
Internal energy at 0 K (Hartree): -399.36871
Internal energy at 298.15 K (Hartree): -399.358846
Enthalpy at 298.15 K (Hartree): -399.357901
Free energy at 298.15 K (Hartree): -399.403523
Heat capacity at 298.15 K (cal/mol K): 35.518
Atomization energy at 0 K (kcal/mol): -1903.543531428
Atomization energy at 298.15 K (kcal/mol): -1915.1286025861
Atomization enthalpy at 298.15 K (kcal/mol): -1926.3898791
Atomization free energy at 298.15 K (kcal/mol): -1768.780326097