Molecule SMILES: CC12CC3C4C1CN4C23
Rotational constants A, B, C (GHz): 2.72346, 2.22224, 1.65833
Dipole moment mu (Debye): 1.6331
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 896.3234
Zero-point vibrational energy (Hartree): 0.173915
Internal energy at 0 K (Hartree): -365.952572
Internal energy at 298.15 K (Hartree): -365.945975
Enthalpy at 298.15 K (Hartree): -365.945031
Free energy at 298.15 K (Hartree): -365.983008
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1939.964153788
Atomization energy at 298.15 K (kcal/mol): -1953.6005518671
Atomization enthalpy at 298.15 K (kcal/mol): -1964.86245589
Atomization free energy at 298.15 K (kcal/mol): -1803.0705554021