Molecule SMILES: C1C2C3C4C=C1C2N34
Rotational constants A, B, C (GHz): 4.13095, 3.03493, 2.47654
Dipole moment mu (Debye): 2.0777
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 618.6837
Zero-point vibrational energy (Hartree): 0.121361
Internal energy at 0 K (Hartree): -325.406725
Internal energy at 298.15 K (Hartree): -325.401739
Enthalpy at 298.15 K (Hartree): -325.400794
Free energy at 298.15 K (Hartree): -325.435317
Heat capacity at 298.15 K (cal/mol K): 21.808
Atomization energy at 0 K (kcal/mol): -1501.973539441
Atomization energy at 298.15 K (kcal/mol): -1512.1774632901
Atomization enthalpy at 298.15 K (kcal/mol): -1520.474387288
Atomization free energy at 298.15 K (kcal/mol): -1399.7918564081