Molecule SMILES: N#CC1CCC2(CO2)C1
Rotational constants A, B, C (GHz): 4.04746, 1.00128, 0.88918
Dipole moment mu (Debye): 4.4601
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1297.0982
Zero-point vibrational energy (Hartree): 0.148662
Internal energy at 0 K (Hartree): -401.960178
Internal energy at 298.15 K (Hartree): -401.952081
Enthalpy at 298.15 K (Hartree): -401.951136
Free energy at 298.15 K (Hartree): -401.993635
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1808.403754393
Atomization energy at 298.15 K (kcal/mol): -1819.3211559751
Atomization enthalpy at 298.15 K (kcal/mol): -1829.396440479
Atomization free energy at 298.15 K (kcal/mol): -1686.520798796