Molecule SMILES: CC1CC2(CO2)C2CN12
Rotational constants A, B, C (GHz): 3.22806, 1.35786, 1.1309
Dipole moment mu (Debye): 1.1844
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1139.5598
Zero-point vibrational energy (Hartree): 0.171722
Internal energy at 0 K (Hartree): -403.112427
Internal energy at 298.15 K (Hartree): -403.10447
Enthalpy at 298.15 K (Hartree): -403.103525
Free energy at 298.15 K (Hartree): -403.144646
Heat capacity at 298.15 K (cal/mol K): 31.765
Atomization energy at 0 K (kcal/mol): -1903.5987522201
Atomization energy at 298.15 K (kcal/mol): -1916.3811105501
Atomization enthalpy at 298.15 K (kcal/mol): -1927.642387064
Atomization free energy at 298.15 K (kcal/mol): -1767.5679787091