Molecule SMILES: CCC12C3C4C(N13)C24C
Rotational constants A, B, C (GHz): 3.0255, 1.48578, 1.17962
Dipole moment mu (Debye): 1.9311
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1127.5445
Zero-point vibrational energy (Hartree): 0.169795
Internal energy at 0 K (Hartree): -365.902982
Internal energy at 298.15 K (Hartree): -365.894501
Enthalpy at 298.15 K (Hartree): -365.893557
Free energy at 298.15 K (Hartree): -365.935873
Heat capacity at 298.15 K (cal/mol K): 32.754
Atomization energy at 0 K (kcal/mol): -1908.8459824781
Atomization energy at 298.15 K (kcal/mol): -1921.3001536011
Atomization enthalpy at 298.15 K (kcal/mol): -1932.562057624
Atomization free energy at 298.15 K (kcal/mol): -1773.4929186871