Molecule SMILES: CCC1C=C2CN3C1C23
Rotational constants A, B, C (GHz): 3.98399, 1.19826, 1.11427
Dipole moment mu (Debye): 1.0644
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1179.3405
Zero-point vibrational energy (Hartree): 0.171293
Internal energy at 0 K (Hartree): -365.891135
Internal energy at 298.15 K (Hartree): -365.883301
Enthalpy at 298.15 K (Hartree): -365.882357
Free energy at 298.15 K (Hartree): -365.923424
Heat capacity at 298.15 K (cal/mol K): 31.188
Atomization energy at 0 K (kcal/mol): -1901.4118833551
Atomization energy at 298.15 K (kcal/mol): -1914.2720528011
Atomization enthalpy at 298.15 K (kcal/mol): -1925.533956824
Atomization free energy at 298.15 K (kcal/mol): -1765.6810591461