Molecule SMILES: CN(C)c1ccn[nH]1
Rotational constants A, B, C (GHz): 4.61394, 1.61273, 1.22196
Dipole moment mu (Debye): 3.7515
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 978.6189
Zero-point vibrational energy (Hartree): 0.143794
Internal energy at 0 K (Hartree): -360.049379
Internal energy at 298.15 K (Hartree): -360.041328
Enthalpy at 298.15 K (Hartree): -360.040384
Free energy at 298.15 K (Hartree): -360.08206
Heat capacity at 298.15 K (cal/mol K): 29.113
Atomization energy at 0 K (kcal/mol): -1607.351125811
Atomization energy at 298.15 K (kcal/mol): -1617.4075850451
Atomization enthalpy at 298.15 K (kcal/mol): -1626.891128562
Atomization free energy at 298.15 K (kcal/mol): -1493.748151469