Molecule SMILES: C1=CC2C3C4C(C13)N24
Rotational constants A, B, C (GHz): 4.43207, 2.8026, 2.43429
Dipole moment mu (Debye): 1.66
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 627.0168
Zero-point vibrational energy (Hartree): 0.122201
Internal energy at 0 K (Hartree): -325.457935
Internal energy at 298.15 K (Hartree): -325.453017
Enthalpy at 298.15 K (Hartree): -325.452073
Free energy at 298.15 K (Hartree): -325.486501
Heat capacity at 298.15 K (cal/mol K): 21.551
Atomization energy at 0 K (kcal/mol): -1534.1082753311
Atomization energy at 298.15 K (kcal/mol): -1544.3548697921
Atomization enthalpy at 298.15 K (kcal/mol): -1552.652421299
Atomization free energy at 298.15 K (kcal/mol): -1431.910277064