Molecule SMILES: C1=C2C3C4C5C1C5C2N34
Rotational constants A, B, C (GHz): 3.35693, 2.44808, 2.15785
Dipole moment mu (Debye): 2.1827
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 722.358
Zero-point vibrational energy (Hartree): 0.127675
Internal energy at 0 K (Hartree): -363.50375
Internal energy at 298.15 K (Hartree): -363.498564
Enthalpy at 298.15 K (Hartree): -363.497619
Free energy at 298.15 K (Hartree): -363.532784
Heat capacity at 298.15 K (cal/mol K): 23.654
Atomization energy at 0 K (kcal/mol): -1659.0095492181
Atomization energy at 298.15 K (kcal/mol): -1669.9771515201
Atomization enthalpy at 298.15 K (kcal/mol): -1678.866444014
Atomization free energy at 298.15 K (kcal/mol): -1547.9781067581