Molecule SMILES: CCNc1ccoc1N
Rotational constants A, B, C (GHz): 3.24507, 1.00854, 0.7902
Dipole moment mu (Debye): 0.7804
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1456.1182
Zero-point vibrational energy (Hartree): 0.160119
Internal energy at 0 K (Hartree): -419.224222
Internal energy at 298.15 K (Hartree): -419.214954
Enthalpy at 298.15 K (Hartree): -419.21401
Free energy at 298.15 K (Hartree): -419.258935
Heat capacity at 298.15 K (cal/mol K): 34.091
Atomization energy at 0 K (kcal/mol): -1825.146949531
Atomization energy at 298.15 K (kcal/mol): -1836.217463309
Atomization enthalpy at 298.15 K (kcal/mol): -1846.886371327
Atomization free energy at 298.15 K (kcal/mol): -1697.058557433