Molecule SMILES: CC12C3C4N3C1(C)C24C
Rotational constants A, B, C (GHz): 1.9081, 1.79923, 1.79058
Dipole moment mu (Debye): 2.1039
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1017.5235
Zero-point vibrational energy (Hartree): 0.168741
Internal energy at 0 K (Hartree): -365.910869
Internal energy at 298.15 K (Hartree): -365.901945
Enthalpy at 298.15 K (Hartree): -365.901001
Free energy at 298.15 K (Hartree): -365.943805
Heat capacity at 298.15 K (cal/mol K): 34.073
Atomization energy at 0 K (kcal/mol): -1913.795145961
Atomization energy at 298.15 K (kcal/mol): -1925.9713305971
Atomization enthalpy at 298.15 K (kcal/mol): -1937.23323462
Atomization free energy at 298.15 K (kcal/mol): -1778.4703200751