Molecule SMILES: C1C=C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 4.51197, 2.75656, 2.38025
Dipole moment mu (Debye): 0.9271
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 633.4171
Zero-point vibrational energy (Hartree): 0.120341
Internal energy at 0 K (Hartree): -325.37882
Internal energy at 298.15 K (Hartree): -325.37354
Enthalpy at 298.15 K (Hartree): -325.372596
Free energy at 298.15 K (Hartree): -325.407641
Heat capacity at 298.15 K (cal/mol K): 22.664
Atomization energy at 0 K (kcal/mol): -1484.4629007961
Atomization energy at 298.15 K (kcal/mol): -1494.4823369991
Atomization enthalpy at 298.15 K (kcal/mol): -1502.779888506
Atomization free energy at 298.15 K (kcal/mol): -1382.4249173241