Molecule SMILES: CC1C2COC(=N)C12O
Rotational constants A, B, C (GHz): 2.09514, 1.79895, 1.45058
Dipole moment mu (Debye): 2.405
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1009.453
Zero-point vibrational energy (Hartree): 0.147946
Internal energy at 0 K (Hartree): -439.09258
Internal energy at 298.15 K (Hartree): -439.084212
Enthalpy at 298.15 K (Hartree): -439.083268
Free energy at 298.15 K (Hartree): -439.125146
Heat capacity at 298.15 K (cal/mol K): 32.159
Atomization energy at 0 K (kcal/mol): -1754.8113482481
Atomization energy at 298.15 K (kcal/mol): -1765.558067382
Atomization enthalpy at 298.15 K (kcal/mol): -1775.633979395
Atomization free energy at 298.15 K (kcal/mol): -1632.11325846