Molecule SMILES: O=C1CC2C3C4CC13N24
Rotational constants A, B, C (GHz): 3.31816, 1.92357, 1.44328
Dipole moment mu (Debye): 3.2182
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 886.7451
Zero-point vibrational energy (Hartree): 0.125947
Internal energy at 0 K (Hartree): -400.660451
Internal energy at 298.15 K (Hartree): -400.654299
Enthalpy at 298.15 K (Hartree): -400.653355
Free energy at 298.15 K (Hartree): -400.690807
Heat capacity at 298.15 K (cal/mol K): 25.549
Atomization energy at 0 K (kcal/mol): -1620.6649842641
Atomization energy at 298.15 K (kcal/mol): -1631.0257853631
Atomization enthalpy at 298.15 K (kcal/mol): -1639.915705366
Atomization free energy at 298.15 K (kcal/mol): -1510.20708503