Molecule SMILES: CNc1ccoc1
Rotational constants A, B, C (GHz): 7.43399, 1.95952, 1.57102
Dipole moment mu (Debye): 1.735
Isotropic polarizability alpha (Bohr^3): 59.38
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 760.656
Zero-point vibrational energy (Hartree): 0.114923
Internal energy at 0 K (Hartree): -324.589539
Internal energy at 298.15 K (Hartree): -324.583091
Enthalpy at 298.15 K (Hartree): -324.582147
Free energy at 298.15 K (Hartree): -324.619783
Heat capacity at 298.15 K (cal/mol K): 23.926
Atomization energy at 0 K (kcal/mol): -1383.863167952
Atomization energy at 298.15 K (kcal/mol): -1392.2598658811
Atomization enthalpy at 298.15 K (kcal/mol): -1399.965048892
Atomization free energy at 298.15 K (kcal/mol): -1291.58922452