Molecule SMILES: CC1=NC2(CC2)C(=O)O1
Rotational constants A, B, C (GHz): 2.96064, 1.50907, 1.09162
Dipole moment mu (Debye): 2.307
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1100.0666
Zero-point vibrational energy (Hartree): 0.124132
Internal energy at 0 K (Hartree): -437.941374
Internal energy at 298.15 K (Hartree): -437.933464
Enthalpy at 298.15 K (Hartree): -437.93252
Free energy at 298.15 K (Hartree): -437.973834
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1660.2708423081
Atomization energy at 298.15 K (kcal/mol): -1669.5278550761
Atomization enthalpy at 298.15 K (kcal/mol): -1678.417775079
Atomization free energy at 298.15 K (kcal/mol): -1550.8771983381