Molecule SMILES: Cc1c(cc[nH]1)N(C)C
Rotational constants A, B, C (GHz): 2.50178, 1.32941, 1.05619
Dipole moment mu (Debye): 1.6217
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1252.3717
Zero-point vibrational energy (Hartree): 0.182436
Internal energy at 0 K (Hartree): -383.296674
Internal energy at 298.15 K (Hartree): -383.286895
Enthalpy at 298.15 K (Hartree): -383.285951
Free energy at 298.15 K (Hartree): -383.331736
Heat capacity at 298.15 K (cal/mol K): 36.146
Atomization energy at 0 K (kcal/mol): -2006.944464448
Atomization energy at 298.15 K (kcal/mol): -2019.4720541241
Atomization enthalpy at 298.15 K (kcal/mol): -2031.326954152
Atomization free energy at 298.15 K (kcal/mol): -1865.960134891