Molecule SMILES: CCC12C3C1N1C3C21C
Rotational constants A, B, C (GHz): 3.04181, 1.46107, 1.16675
Dipole moment mu (Debye): 2.0755
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1134.6215
Zero-point vibrational energy (Hartree): 0.169674
Internal energy at 0 K (Hartree): -365.902537
Internal energy at 298.15 K (Hartree): -365.894013
Enthalpy at 298.15 K (Hartree): -365.893069
Free energy at 298.15 K (Hartree): -365.93559
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1908.566740973
Atomization energy at 298.15 K (kcal/mol): -1920.993929209
Atomization enthalpy at 298.15 K (kcal/mol): -1932.255833232
Atomization free energy at 298.15 K (kcal/mol): -1773.3153336401