Molecule SMILES: CC(=O)C12CC1C(=N)O2
Rotational constants A, B, C (GHz): 3.32042, 1.29107, 1.04919
Dipole moment mu (Debye): 1.1867
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1133.173
Zero-point vibrational energy (Hartree): 0.122383
Internal energy at 0 K (Hartree): -437.878561
Internal energy at 298.15 K (Hartree): -437.8702
Enthalpy at 298.15 K (Hartree): -437.869256
Free energy at 298.15 K (Hartree): -437.912032
Heat capacity at 298.15 K (cal/mol K): 30.757
Atomization energy at 0 K (kcal/mol): -1620.8551194911
Atomization energy at 298.15 K (kcal/mol): -1629.8291257001
Atomization enthalpy at 298.15 K (kcal/mol): -1638.719045703
Atomization free energy at 298.15 K (kcal/mol): -1512.0958871201