Molecule SMILES: OC1CC2(CO2)C1C#N
Rotational constants A, B, C (GHz): 2.4758, 1.50675, 1.08254
Dipole moment mu (Debye): 4.4055
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1099.8447
Zero-point vibrational energy (Hartree): 0.123352
Internal energy at 0 K (Hartree): -437.858225
Internal energy at 298.15 K (Hartree): -437.849955
Enthalpy at 298.15 K (Hartree): -437.849011
Free energy at 298.15 K (Hartree): -437.891373
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1608.0940964671
Atomization energy at 298.15 K (kcal/mol): -1617.125205995
Atomization enthalpy at 298.15 K (kcal/mol): -1626.015125998
Atomization free energy at 298.15 K (kcal/mol): -1499.132178689