Molecule SMILES: O=C1C2CC1(CO2)C#N
Rotational constants A, B, C (GHz): 2.72566, 1.59012, 1.28731
Dipole moment mu (Debye): 3.8811
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 971.0302
Zero-point vibrational energy (Hartree): 0.101503
Internal energy at 0 K (Hartree): -436.677366
Internal energy at 298.15 K (Hartree): -436.670183
Enthalpy at 298.15 K (Hartree): -436.669239
Free energy at 298.15 K (Hartree): -436.709121
Heat capacity at 298.15 K (cal/mol K): 27.051
Atomization energy at 0 K (kcal/mol): -1494.9460661501
Atomization energy at 298.15 K (kcal/mol): -1502.8821724731
Atomization enthalpy at 298.15 K (kcal/mol): -1510.586100466
Atomization free energy at 298.15 K (kcal/mol): -1398.4809901071