Molecule SMILES: C1C2C3C4C1C2CN34
Rotational constants A, B, C (GHz): 4.02984, 2.74737, 2.48016
Dipole moment mu (Debye): 1.6653
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.1025
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 658.0407
Zero-point vibrational energy (Hartree): 0.147153
Internal energy at 0 K (Hartree): -326.697403
Internal energy at 298.15 K (Hartree): -326.692455
Enthalpy at 298.15 K (Hartree): -326.69151
Free energy at 298.15 K (Hartree): -326.72604
Heat capacity at 298.15 K (cal/mol K): 22.096
Atomization energy at 0 K (kcal/mol): -1684.0339806291
Atomization energy at 298.15 K (kcal/mol): -1696.0388553081
Atomization enthalpy at 298.15 K (kcal/mol): -1705.521771316
Atomization free energy at 298.15 K (kcal/mol): -1568.5095737291