Molecule SMILES: CC1(O)C2CC(=N)OC12
Rotational constants A, B, C (GHz): 3.54448, 1.22094, 1.18811
Dipole moment mu (Debye): 2.4306
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1105.667
Zero-point vibrational energy (Hartree): 0.147277
Internal energy at 0 K (Hartree): -439.087495
Internal energy at 298.15 K (Hartree): -439.07918
Enthalpy at 298.15 K (Hartree): -439.078236
Free energy at 298.15 K (Hartree): -439.120124
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -1751.6204649831
Atomization energy at 298.15 K (kcal/mol): -1762.4004420941
Atomization enthalpy at 298.15 K (kcal/mol): -1772.476354107
Atomization free energy at 298.15 K (kcal/mol): -1628.961908262