Molecule SMILES: CC12CN3C1C=CC23
Rotational constants A, B, C (GHz): 3.37732, 2.51743, 2.022
Dipole moment mu (Debye): 1.9294
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 750.0301
Zero-point vibrational energy (Hartree): 0.143562
Internal energy at 0 K (Hartree): -326.649581
Internal energy at 298.15 K (Hartree): -326.643277
Enthalpy at 298.15 K (Hartree): -326.642333
Free energy at 298.15 K (Hartree): -326.679486
Heat capacity at 298.15 K (cal/mol K): 26.059
Atomization energy at 0 K (kcal/mol): -1654.025245231
Atomization energy at 298.15 K (kcal/mol): -1665.179217706
Atomization enthalpy at 298.15 K (kcal/mol): -1674.662761223
Atomization free energy at 298.15 K (kcal/mol): -1539.296519743