Molecule SMILES: CC1CC2(CN2)C(=O)O1
Rotational constants A, B, C (GHz): 2.53794, 1.58252, 1.19158
Dipole moment mu (Debye): 5.4212
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1083.125
Zero-point vibrational energy (Hartree): 0.14844
Internal energy at 0 K (Hartree): -439.107957
Internal energy at 298.15 K (Hartree): -439.0998
Enthalpy at 298.15 K (Hartree): -439.098855
Free energy at 298.15 K (Hartree): -439.140965
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1764.4605541411
Atomization energy at 298.15 K (kcal/mol): -1775.3396776741
Atomization enthalpy at 298.15 K (kcal/mol): -1785.4149621781
Atomization free energy at 298.15 K (kcal/mol): -1642.039823331