Molecule SMILES: CCNc1ccc([nH]1)C
Rotational constants A, B, C (GHz): 4.39504, 0.80876, 0.7191
Dipole moment mu (Debye): 1.3927
Isotropic polarizability alpha (Bohr^3): 89.0
HOMO energy (Hartree): -0.1771
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1655.9525
Zero-point vibrational energy (Hartree): 0.183132
Internal energy at 0 K (Hartree): -383.309307
Internal energy at 298.15 K (Hartree): -383.299447
Enthalpy at 298.15 K (Hartree): -383.298503
Free energy at 298.15 K (Hartree): -383.344976
Heat capacity at 298.15 K (cal/mol K): 35.908
Atomization energy at 0 K (kcal/mol): -2014.871785645
Atomization energy at 298.15 K (kcal/mol): -2027.3485470921
Atomization enthalpy at 298.15 K (kcal/mol): -2039.20344712
Atomization free energy at 298.15 K (kcal/mol): -1874.268354051