Molecule SMILES: C1N2C3C=C4C=CC13C24
Rotational constants A, B, C (GHz): 2.86641, 2.48646, 1.55198
Dipole moment mu (Debye): 1.4345
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1135
Electronic spatial extent r2 (Bohr^2): 834.4476
Zero-point vibrational energy (Hartree): 0.126277
Internal energy at 0 K (Hartree): -363.508531
Internal energy at 298.15 K (Hartree): -363.502385
Enthalpy at 298.15 K (Hartree): -363.501441
Free energy at 298.15 K (Hartree): -363.538562
Heat capacity at 298.15 K (cal/mol K): 25.931
Atomization energy at 0 K (kcal/mol): -1662.009669747
Atomization energy at 298.15 K (kcal/mol): -1672.3748634091
Atomization enthalpy at 298.15 K (kcal/mol): -1681.264783412
Atomization free energy at 298.15 K (kcal/mol): -1551.60385376