Molecule SMILES: CN1CC1C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.09732, 1.419, 1.22338
Dipole moment mu (Debye): 1.7917
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1154.9728
Zero-point vibrational energy (Hartree): 0.166835
Internal energy at 0 K (Hartree): -440.249679
Internal energy at 298.15 K (Hartree): -440.239342
Enthalpy at 298.15 K (Hartree): -440.238398
Free energy at 298.15 K (Hartree): -440.285148
Heat capacity at 298.15 K (cal/mol K): 37.476
Atomization energy at 0 K (kcal/mol): -1853.0497647251
Atomization energy at 298.15 K (kcal/mol): -1864.3380241261
Atomization enthalpy at 298.15 K (kcal/mol): -1875.599928149
Atomization free energy at 298.15 K (kcal/mol): -1718.802371792