Molecule SMILES: CC12CC3CC4C3C1N24
Rotational constants A, B, C (GHz): 3.25086, 1.8069, 1.57435
Dipole moment mu (Debye): 1.669
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 938.2461
Zero-point vibrational energy (Hartree): 0.17357
Internal energy at 0 K (Hartree): -365.966809
Internal energy at 298.15 K (Hartree): -365.960006
Enthalpy at 298.15 K (Hartree): -365.959061
Free energy at 298.15 K (Hartree): -365.997422
Heat capacity at 298.15 K (cal/mol K): 29.125
Atomization energy at 0 K (kcal/mol): -1948.8979994211
Atomization energy at 298.15 K (kcal/mol): -1962.4051306461
Atomization enthalpy at 298.15 K (kcal/mol): -1973.66640716
Atomization free energy at 298.15 K (kcal/mol): -1812.115470128