Molecule SMILES: CN(C)c1ccon1
Rotational constants A, B, C (GHz): 4.66086, 1.61598, 1.22724
Dipole moment mu (Debye): 3.1674
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 963.5201
Zero-point vibrational energy (Hartree): 0.130895
Internal energy at 0 K (Hartree): -379.905844
Internal energy at 298.15 K (Hartree): -379.898057
Enthalpy at 298.15 K (Hartree): -379.897113
Free energy at 298.15 K (Hartree): -379.938211
Heat capacity at 298.15 K (cal/mol K): 27.887
Atomization energy at 0 K (kcal/mol): -1529.552559991
Atomization energy at 298.15 K (kcal/mol): -1538.886128857
Atomization enthalpy at 298.15 K (kcal/mol): -1547.776676369
Atomization free energy at 298.15 K (kcal/mol): -1422.490111956