Molecule SMILES: CCC12C3C4C(N14)C23C
Rotational constants A, B, C (GHz): 2.68651, 1.58013, 1.21368
Dipole moment mu (Debye): 1.8912
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1114.7601
Zero-point vibrational energy (Hartree): 0.16965
Internal energy at 0 K (Hartree): -365.903549
Internal energy at 298.15 K (Hartree): -365.895019
Enthalpy at 298.15 K (Hartree): -365.894075
Free energy at 298.15 K (Hartree): -365.936575
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1909.2017800811
Atomization energy at 298.15 K (kcal/mol): -1921.6252032631
Atomization enthalpy at 298.15 K (kcal/mol): -1932.887107286
Atomization free energy at 298.15 K (kcal/mol): -1773.9334300051