Molecule SMILES: Cc1cc(c[nH]1)N(C)C
Rotational constants A, B, C (GHz): 3.90783, 1.01311, 0.82833
Dipole moment mu (Debye): 1.4495
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.1643
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1443.9255
Zero-point vibrational energy (Hartree): 0.182304
Internal energy at 0 K (Hartree): -383.298623
Internal energy at 298.15 K (Hartree): -383.288644
Enthalpy at 298.15 K (Hartree): -383.2877
Free energy at 298.15 K (Hartree): -383.33374
Heat capacity at 298.15 K (cal/mol K): 36.59
Atomization energy at 0 K (kcal/mol): -2008.167479489
Atomization energy at 298.15 K (kcal/mol): -2020.569567365
Atomization enthalpy at 298.15 K (kcal/mol): -2032.424467393
Atomization free energy at 298.15 K (kcal/mol): -1867.217662927