Molecule SMILES: Cc1c[nH]cc1N(C)C
Rotational constants A, B, C (GHz): 2.46537, 1.44139, 0.99879
Dipole moment mu (Debye): 1.6482
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1252.1583
Zero-point vibrational energy (Hartree): 0.182665
Internal energy at 0 K (Hartree): -383.294797
Internal energy at 298.15 K (Hartree): -383.285116
Enthalpy at 298.15 K (Hartree): -383.284172
Free energy at 298.15 K (Hartree): -383.32896
Heat capacity at 298.15 K (cal/mol K): 36.319
Atomization energy at 0 K (kcal/mol): -2005.766630055
Atomization energy at 298.15 K (kcal/mol): -2018.3557156131
Atomization enthalpy at 298.15 K (kcal/mol): -2030.210615641
Atomization free energy at 298.15 K (kcal/mol): -1864.218169907