Molecule SMILES: CC1CN2C3C4NC13C24
Rotational constants A, B, C (GHz): 3.06853, 1.8854, 1.4396
Dipole moment mu (Debye): 1.521
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 947.7279
Zero-point vibrational energy (Hartree): 0.161414
Internal energy at 0 K (Hartree): -381.935891
Internal energy at 298.15 K (Hartree): -381.929054
Enthalpy at 298.15 K (Hartree): -381.92811
Free energy at 298.15 K (Hartree): -381.96674
Heat capacity at 298.15 K (cal/mol K): 28.591
Atomization energy at 0 K (kcal/mol): -1780.8925048151
Atomization energy at 298.15 K (kcal/mol): -1793.4891204811
Atomization enthalpy at 298.15 K (kcal/mol): -1804.158028499
Atomization free energy at 298.15 K (kcal/mol): -1650.6354416131