Molecule SMILES: CCN(C)c1ccn[nH]1
Rotational constants A, B, C (GHz): 3.01305, 1.22765, 0.98127
Dipole moment mu (Debye): 3.7883
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1261.7351
Zero-point vibrational energy (Hartree): 0.172221
Internal energy at 0 K (Hartree): -399.339483
Internal energy at 298.15 K (Hartree): -399.330168
Enthalpy at 298.15 K (Hartree): -399.329224
Free energy at 298.15 K (Hartree): -399.374147
Heat capacity at 298.15 K (cal/mol K): 34.084
Atomization energy at 0 K (kcal/mol): -1885.203325885
Atomization energy at 298.15 K (kcal/mol): -1897.1328994841
Atomization enthalpy at 298.15 K (kcal/mol): -1908.394803507
Atomization free energy at 298.15 K (kcal/mol): -1750.346621713