Molecule SMILES: CCNc1cc(on1)N
Rotational constants A, B, C (GHz): 5.21408, 0.80609, 0.70944
Dipole moment mu (Debye): 3.3307
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1584.7466
Zero-point vibrational energy (Hartree): 0.148192
Internal energy at 0 K (Hartree): -435.263732
Internal energy at 298.15 K (Hartree): -435.254575
Enthalpy at 298.15 K (Hartree): -435.253631
Free energy at 298.15 K (Hartree): -435.298237
Heat capacity at 298.15 K (cal/mol K): 33.579
Atomization energy at 0 K (kcal/mol): -1701.335658777
Atomization energy at 298.15 K (kcal/mol): -1711.586645801
Atomization enthalpy at 298.15 K (kcal/mol): -1721.662557814
Atomization free energy at 298.15 K (kcal/mol): -1579.494118774