Molecule SMILES: CCNc1ccoc1
Rotational constants A, B, C (GHz): 7.11309, 1.07854, 0.94947
Dipole moment mu (Debye): 1.7774
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.1891
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1212.4474
Zero-point vibrational energy (Hartree): 0.143138
Internal energy at 0 K (Hartree): -363.881051
Internal energy at 298.15 K (Hartree): -363.873243
Enthalpy at 298.15 K (Hartree): -363.872298
Free energy at 298.15 K (Hartree): -363.913566
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1662.598900698
Atomization energy at 298.15 K (kcal/mol): -1672.808472128
Atomization enthalpy at 298.15 K (kcal/mol): -1682.291388136
Atomization free energy at 298.15 K (kcal/mol): -1549.251950028