Molecule SMILES: Cn1cc(cn1)N(C)C
Rotational constants A, B, C (GHz): 3.95, 1.05197, 0.85148
Dipole moment mu (Debye): 2.3535
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1390.4618
Zero-point vibrational energy (Hartree): 0.171259
Internal energy at 0 K (Hartree): -399.333808
Internal energy at 298.15 K (Hartree): -399.324121
Enthalpy at 298.15 K (Hartree): -399.323177
Free energy at 298.15 K (Hartree): -399.369349
Heat capacity at 298.15 K (cal/mol K): 34.346
Atomization energy at 0 K (kcal/mol): -1881.64221231
Atomization energy at 298.15 K (kcal/mol): -1893.338352561
Atomization enthalpy at 298.15 K (kcal/mol): -1904.600256584
Atomization free energy at 298.15 K (kcal/mol): -1747.335833531