Molecule SMILES: CCC1C2CN1CCO2
Rotational constants A, B, C (GHz): 3.24778, 1.2264, 1.12118
Dipole moment mu (Debye): 0.2938
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1214.5139
Zero-point vibrational energy (Hartree): 0.196332
Internal energy at 0 K (Hartree): -404.311242
Internal energy at 298.15 K (Hartree): -404.302939
Enthalpy at 298.15 K (Hartree): -404.301995
Free energy at 298.15 K (Hartree): -404.344034
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -2028.014334141
Atomization energy at 298.15 K (kcal/mol): -2042.356679845
Atomization enthalpy at 298.15 K (kcal/mol): -2054.804575878
Atomization free energy at 298.15 K (kcal/mol): -1878.9721615151