Molecule SMILES: CC12CC3CN4C1C2C34
Rotational constants A, B, C (GHz): 3.26729, 1.80671, 1.5701
Dipole moment mu (Debye): 1.5744
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 936.6194
Zero-point vibrational energy (Hartree): 0.173867
Internal energy at 0 K (Hartree): -365.961083
Internal energy at 298.15 K (Hartree): -365.954355
Enthalpy at 298.15 K (Hartree): -365.953411
Free energy at 298.15 K (Hartree): -365.991635
Heat capacity at 298.15 K (cal/mol K): 28.846
Atomization energy at 0 K (kcal/mol): -1945.304882887
Atomization energy at 298.15 K (kcal/mol): -1958.8590772871
Atomization enthalpy at 298.15 K (kcal/mol): -1970.12098131
Atomization free energy at 298.15 K (kcal/mol): -1808.484075545