Molecule SMILES: CN(C)Cc1cc[nH]n1
Rotational constants A, B, C (GHz): 4.19768, 0.93353, 0.85323
Dipole moment mu (Debye): 2.1366
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1418.1576
Zero-point vibrational energy (Hartree): 0.172282
Internal energy at 0 K (Hartree): -399.332968
Internal energy at 298.15 K (Hartree): -399.323961
Enthalpy at 298.15 K (Hartree): -399.323016
Free energy at 298.15 K (Hartree): -399.367526
Heat capacity at 298.15 K (cal/mol K): 33.221
Atomization energy at 0 K (kcal/mol): -1881.11510475
Atomization energy at 298.15 K (kcal/mol): -1893.237951121
Atomization enthalpy at 298.15 K (kcal/mol): -1904.499227635
Atomization free energy at 298.15 K (kcal/mol): -1746.191884624