Molecule SMILES: CCNc1ccc(o1)C
Rotational constants A, B, C (GHz): 3.96179, 0.8908, 0.74678
Dipole moment mu (Debye): 1.1996
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.1721
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1572.5826
Zero-point vibrational energy (Hartree): 0.170566
Internal energy at 0 K (Hartree): -403.184093
Internal energy at 298.15 K (Hartree): -403.174479
Enthalpy at 298.15 K (Hartree): -403.173534
Free energy at 298.15 K (Hartree): -403.219561
Heat capacity at 298.15 K (cal/mol K): 34.75
Atomization energy at 0 K (kcal/mol): -1948.5698122141
Atomization energy at 298.15 K (kcal/mol): -1960.3123881311
Atomization enthalpy at 298.15 K (kcal/mol): -1971.573664645
Atomization free energy at 298.15 K (kcal/mol): -1814.577815444