Molecule SMILES: CCC1C2C3CN3C12C
Rotational constants A, B, C (GHz): 2.48004, 1.33551, 1.05704
Dipole moment mu (Debye): 1.4884
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1266.742
Zero-point vibrational energy (Hartree): 0.193688
Internal energy at 0 K (Hartree): -367.124754
Internal energy at 298.15 K (Hartree): -367.115713
Enthalpy at 298.15 K (Hartree): -367.114769
Free energy at 298.15 K (Hartree): -367.15836
Heat capacity at 298.15 K (cal/mol K): 35.189
Atomization energy at 0 K (kcal/mol): -2047.6672885121
Atomization energy at 298.15 K (kcal/mol): -2061.5471600831
Atomization enthalpy at 298.15 K (kcal/mol): -2073.995056116
Atomization free energy at 298.15 K (kcal/mol): -1899.3919318841