Molecule SMILES: CCC1C2C3C4C3N1C24
Rotational constants A, B, C (GHz): 4.02479, 1.33838, 1.31601
Dipole moment mu (Debye): 1.5068
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1067.0176
Zero-point vibrational energy (Hartree): 0.172476
Internal energy at 0 K (Hartree): -365.920194
Internal energy at 298.15 K (Hartree): -365.91292
Enthalpy at 298.15 K (Hartree): -365.911976
Free energy at 298.15 K (Hartree): -365.951988
Heat capacity at 298.15 K (cal/mol K): 29.548
Atomization energy at 0 K (kcal/mol): -1919.646667386
Atomization energy at 298.15 K (kcal/mol): -1932.8582418721
Atomization enthalpy at 298.15 K (kcal/mol): -1944.120145895
Atomization free energy at 298.15 K (kcal/mol): -1783.605226222