Molecule SMILES: CC12C3C4N3CC1C24C
Rotational constants A, B, C (GHz): 2.41601, 1.90297, 1.56425
Dipole moment mu (Debye): 1.8074
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 982.8614
Zero-point vibrational energy (Hartree): 0.171585
Internal energy at 0 K (Hartree): -365.967673
Internal energy at 298.15 K (Hartree): -365.959814
Enthalpy at 298.15 K (Hartree): -365.95887
Free energy at 298.15 K (Hartree): -365.999512
Heat capacity at 298.15 K (cal/mol K): 31.437
Atomization energy at 0 K (kcal/mol): -1949.440167197
Atomization energy at 298.15 K (kcal/mol): -1962.284648918
Atomization enthalpy at 298.15 K (kcal/mol): -1973.546552941
Atomization free energy at 298.15 K (kcal/mol): -1813.426963938