Molecule SMILES: C1C2C3CN4C2C1C34
Rotational constants A, B, C (GHz): 4.44184, 2.63875, 2.37676
Dipole moment mu (Debye): 1.553
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 664.5563
Zero-point vibrational energy (Hartree): 0.146562
Internal energy at 0 K (Hartree): -326.658506
Internal energy at 298.15 K (Hartree): -326.653519
Enthalpy at 298.15 K (Hartree): -326.652575
Free energy at 298.15 K (Hartree): -326.687171
Heat capacity at 298.15 K (cal/mol K): 22.157
Atomization energy at 0 K (kcal/mol): -1659.625763056
Atomization energy at 298.15 K (kcal/mol): -1671.6061648841
Atomization enthalpy at 298.15 K (kcal/mol): -1681.089708401
Atomization free energy at 298.15 K (kcal/mol): -1544.118926408