Molecule SMILES: CC(O)C12CC1C(=N)O2
Rotational constants A, B, C (GHz): 3.47449, 1.14993, 1.01103
Dipole moment mu (Debye): 3.2178
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1213.5513
Zero-point vibrational energy (Hartree): 0.146225
Internal energy at 0 K (Hartree): -439.056567
Internal energy at 298.15 K (Hartree): -439.04778
Enthalpy at 298.15 K (Hartree): -439.046835
Free energy at 298.15 K (Hartree): -439.090104
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -1732.2128666311
Atomization energy at 298.15 K (kcal/mol): -1742.696659494
Atomization enthalpy at 298.15 K (kcal/mol): -1752.771943998
Atomization free energy at 298.15 K (kcal/mol): -1610.1240880821