Molecule SMILES: CC1(CC2(CO2)C1)C#N
Rotational constants A, B, C (GHz): 2.9447, 1.22214, 1.01777
Dipole moment mu (Debye): 2.3516
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1202.0277
Zero-point vibrational energy (Hartree): 0.146438
Internal energy at 0 K (Hartree): -401.935545
Internal energy at 298.15 K (Hartree): -401.9269
Enthalpy at 298.15 K (Hartree): -401.925956
Free energy at 298.15 K (Hartree): -401.969053
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -1792.9463251961
Atomization energy at 298.15 K (kcal/mol): -1803.5198518461
Atomization enthalpy at 298.15 K (kcal/mol): -1813.595763859
Atomization free energy at 298.15 K (kcal/mol): -1671.095372558