Molecule SMILES: Cc1cc([nH]n1)N(C)C
Rotational constants A, B, C (GHz): 3.97991, 1.04233, 0.84418
Dipole moment mu (Debye): 3.4492
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1403.1012
Zero-point vibrational energy (Hartree): 0.171052
Internal energy at 0 K (Hartree): -399.34639
Internal energy at 298.15 K (Hartree): -399.336518
Enthalpy at 298.15 K (Hartree): -399.335574
Free energy at 298.15 K (Hartree): -399.38151
Heat capacity at 298.15 K (cal/mol K): 35.348
Atomization energy at 0 K (kcal/mol): -1889.537530548
Atomization energy at 298.15 K (kcal/mol): -1901.1175816341
Atomization enthalpy at 298.15 K (kcal/mol): -1912.379485657
Atomization free energy at 298.15 K (kcal/mol): -1754.96697048