Molecule SMILES: CCC12CC3C4C(C14)N23
Rotational constants A, B, C (GHz): 3.59212, 1.51806, 1.36607
Dipole moment mu (Debye): 1.6445
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1025.2061
Zero-point vibrational energy (Hartree): 0.17225
Internal energy at 0 K (Hartree): -365.930213
Internal energy at 298.15 K (Hartree): -365.922878
Enthalpy at 298.15 K (Hartree): -365.921934
Free energy at 298.15 K (Hartree): -365.961815
Heat capacity at 298.15 K (cal/mol K): 30.048
Atomization energy at 0 K (kcal/mol): -1925.933680057
Atomization energy at 298.15 K (kcal/mol): -1939.1069764941
Atomization enthalpy at 298.15 K (kcal/mol): -1950.368880517
Atomization free energy at 298.15 K (kcal/mol): -1789.7717571651