Molecule SMILES: CCNc1cc(oc1)C
Rotational constants A, B, C (GHz): 6.30404, 0.74688, 0.6773
Dipole moment mu (Debye): 1.4644
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.1828
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1703.2068
Zero-point vibrational energy (Hartree): 0.170521
Internal energy at 0 K (Hartree): -403.179683
Internal energy at 298.15 K (Hartree): -403.170094
Enthalpy at 298.15 K (Hartree): -403.16915
Free energy at 298.15 K (Hartree): -403.214548
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1945.802497524
Atomization energy at 298.15 K (kcal/mol): -1957.5607611661
Atomization enthalpy at 298.15 K (kcal/mol): -1968.822665189
Atomization free energy at 298.15 K (kcal/mol): -1811.432112827