Molecule SMILES: C1C=CC2C3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.27708, 2.02846, 1.618
Dipole moment mu (Debye): 1.8897
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 866.8556
Zero-point vibrational energy (Hartree): 0.151558
Internal energy at 0 K (Hartree): -364.758768
Internal energy at 298.15 K (Hartree): -364.752768
Enthalpy at 298.15 K (Hartree): -364.751824
Free energy at 298.15 K (Hartree): -364.788748
Heat capacity at 298.15 K (cal/mol K): 26.008
Atomization energy at 0 K (kcal/mol): -1818.693019466
Atomization energy at 298.15 K (kcal/mol): -1830.9269349301
Atomization enthalpy at 298.15 K (kcal/mol): -1841.002846943
Atomization free energy at 298.15 K (kcal/mol): -1694.8842387481