Molecule SMILES: CN(C)c1ccccc1
Rotational constants A, B, C (GHz): 3.49725, 1.22608, 0.9194
Dipole moment mu (Debye): 1.8967
Isotropic polarizability alpha (Bohr^3): 92.75
HOMO energy (Hartree): -0.1842
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1287.6573
Zero-point vibrational energy (Hartree): 0.172944
Internal energy at 0 K (Hartree): -366.069575
Internal energy at 298.15 K (Hartree): -366.060859
Enthalpy at 298.15 K (Hartree): -366.059915
Free energy at 298.15 K (Hartree): -366.103239
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -2013.384589315
Atomization energy at 298.15 K (kcal/mol): -2025.691295823
Atomization enthalpy at 298.15 K (kcal/mol): -2036.953199846
Atomization free energy at 298.15 K (kcal/mol): -1878.516589981