Molecule SMILES: CC1CN2C=CC=C12
Rotational constants A, B, C (GHz): 4.74351, 1.77907, 1.39774
Dipole moment mu (Debye): 2.043
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 905.9787
Zero-point vibrational energy (Hartree): 0.144342
Internal energy at 0 K (Hartree): -326.732943
Internal energy at 298.15 K (Hartree): -326.725944
Enthalpy at 298.15 K (Hartree): -326.724999
Free energy at 298.15 K (Hartree): -326.764333
Heat capacity at 298.15 K (cal/mol K): 26.739
Atomization energy at 0 K (kcal/mol): -1706.335650489
Atomization energy at 298.15 K (kcal/mol): -1717.0535042091
Atomization enthalpy at 298.15 K (kcal/mol): -1726.536420217
Atomization free energy at 298.15 K (kcal/mol): -1592.5387758661