Molecule SMILES: C1C=C2C=CC3C2N13
Rotational constants A, B, C (GHz): 3.93589, 2.80283, 2.08953
Dipole moment mu (Debye): 1.4333
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 675.4982
Zero-point vibrational energy (Hartree): 0.120674
Internal energy at 0 K (Hartree): -325.430127
Internal energy at 298.15 K (Hartree): -325.424507
Enthalpy at 298.15 K (Hartree): -325.423563
Free energy at 298.15 K (Hartree): -325.459375
Heat capacity at 298.15 K (cal/mol K): 23.406
Atomization energy at 0 K (kcal/mol): -1516.6585050591
Atomization energy at 298.15 K (kcal/mol): -1526.4645882021
Atomization enthalpy at 298.15 K (kcal/mol): -1534.762139709
Atomization free energy at 298.15 K (kcal/mol): -1414.8884679301