Molecule SMILES: CCCC12C3C4C3N1C24
Rotational constants A, B, C (GHz): 5.23723, 0.96859, 0.93682
Dipole moment mu (Debye): 1.6786
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1341.995
Zero-point vibrational energy (Hartree): 0.170489
Internal energy at 0 K (Hartree): -365.895095
Internal energy at 298.15 K (Hartree): -365.886919
Enthalpy at 298.15 K (Hartree): -365.885975
Free energy at 298.15 K (Hartree): -365.928265
Heat capacity at 298.15 K (cal/mol K): 31.54
Atomization energy at 0 K (kcal/mol): -1903.8968189951
Atomization energy at 298.15 K (kcal/mol): -1916.5423803631
Atomization enthalpy at 298.15 K (kcal/mol): -1927.804284386
Atomization free energy at 298.15 K (kcal/mol): -1768.7188302151