Molecule SMILES: C1=C2C3C4C2C2C1C2N34
Rotational constants A, B, C (GHz): 3.03012, 2.33257, 1.67757
Dipole moment mu (Debye): 2.0757
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 811.9645
Zero-point vibrational energy (Hartree): 0.127861
Internal energy at 0 K (Hartree): -363.574647
Internal energy at 298.15 K (Hartree): -363.568825
Enthalpy at 298.15 K (Hartree): -363.567881
Free energy at 298.15 K (Hartree): -363.604429
Heat capacity at 298.15 K (cal/mol K): 24.824
Atomization energy at 0 K (kcal/mol): -1703.4980547911
Atomization energy at 298.15 K (kcal/mol): -1714.0665613691
Atomization enthalpy at 298.15 K (kcal/mol): -1722.956481372
Atomization free energy at 298.15 K (kcal/mol): -1592.9359890631