Molecule SMILES: CCN(C)c1cc[nH]c1
Rotational constants A, B, C (GHz): 3.0235, 1.19049, 0.9416
Dipole moment mu (Debye): 1.2242
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.1608
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1309.6043
Zero-point vibrational energy (Hartree): 0.183244
Internal energy at 0 K (Hartree): -383.291945
Internal energy at 298.15 K (Hartree): -383.282419
Enthalpy at 298.15 K (Hartree): -383.281475
Free energy at 298.15 K (Hartree): -383.326429
Heat capacity at 298.15 K (cal/mol K): 35.721
Atomization energy at 0 K (kcal/mol): -2003.976974387
Atomization energy at 298.15 K (kcal/mol): -2016.6633238401
Atomization enthalpy at 298.15 K (kcal/mol): -2028.518223868
Atomization free energy at 298.15 K (kcal/mol): -1862.6299446281