Molecule SMILES: CCNc1ccoc1C
Rotational constants A, B, C (GHz): 3.16885, 1.00266, 0.7846
Dipole moment mu (Debye): 1.4671
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.1813
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1487.7379
Zero-point vibrational energy (Hartree): 0.170598
Internal energy at 0 K (Hartree): -403.176246
Internal energy at 298.15 K (Hartree): -403.166609
Enthalpy at 298.15 K (Hartree): -403.165665
Free energy at 298.15 K (Hartree): -403.211925
Heat capacity at 298.15 K (cal/mol K): 34.663
Atomization energy at 0 K (kcal/mol): -1943.645749091
Atomization energy at 298.15 K (kcal/mol): -1955.3738923011
Atomization enthalpy at 298.15 K (kcal/mol): -1966.635796324
Atomization free energy at 298.15 K (kcal/mol): -1809.78615672