Molecule SMILES: C1=CC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.45665, 2.78075, 2.37178
Dipole moment mu (Debye): 1.8039
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 632.0367
Zero-point vibrational energy (Hartree): 0.122544
Internal energy at 0 K (Hartree): -325.46328
Internal energy at 298.15 K (Hartree): -325.458403
Enthalpy at 298.15 K (Hartree): -325.457459
Free energy at 298.15 K (Hartree): -325.491843
Heat capacity at 298.15 K (cal/mol K): 21.317
Atomization energy at 0 K (kcal/mol): -1537.462310936
Atomization energy at 298.15 K (kcal/mol): -1547.734633266
Atomization enthalpy at 298.15 K (kcal/mol): -1556.032184773
Atomization free energy at 298.15 K (kcal/mol): -1435.2624301421