Molecule SMILES: N#CC1CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.401, 1.02463, 0.92517
Dipole moment mu (Debye): 4.5283
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1237.1087
Zero-point vibrational energy (Hartree): 0.124901
Internal energy at 0 K (Hartree): -400.751629
Internal energy at 298.15 K (Hartree): -400.743925
Enthalpy at 298.15 K (Hartree): -400.742981
Free energy at 298.15 K (Hartree): -400.784429
Heat capacity at 298.15 K (cal/mol K): 29.013
Atomization energy at 0 K (kcal/mol): -1677.879999866
Atomization energy at 298.15 K (kcal/mol): -1687.2669069971
Atomization enthalpy at 298.15 K (kcal/mol): -1696.156827
Atomization free energy at 298.15 K (kcal/mol): -1568.955732628