Molecule SMILES: CCNc1ccc(o1)N
Rotational constants A, B, C (GHz): 4.06772, 0.88625, 0.74658
Dipole moment mu (Debye): 2.0274
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.1736
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1541.6697
Zero-point vibrational energy (Hartree): 0.159598
Internal energy at 0 K (Hartree): -419.228749
Internal energy at 298.15 K (Hartree): -419.219274
Enthalpy at 298.15 K (Hartree): -419.218329
Free energy at 298.15 K (Hartree): -419.263976
Heat capacity at 298.15 K (cal/mol K): 34.446
Atomization energy at 0 K (kcal/mol): -1827.987682774
Atomization energy at 298.15 K (kcal/mol): -1838.928302189
Atomization enthalpy at 298.15 K (kcal/mol): -1849.596582698
Atomization free energy at 298.15 K (kcal/mol): -1700.2218303021