Molecule SMILES: CC1C2OC1C21CN1
Rotational constants A, B, C (GHz): 5.14152, 1.59341, 1.43372
Dipole moment mu (Debye): 2.6462
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 913.1917
Zero-point vibrational energy (Hartree): 0.141998
Internal energy at 0 K (Hartree): -363.753282
Internal energy at 298.15 K (Hartree): -363.746276
Enthalpy at 298.15 K (Hartree): -363.745332
Free energy at 298.15 K (Hartree): -363.784078
Heat capacity at 298.15 K (cal/mol K): 27.694
Atomization energy at 0 K (kcal/mol): -1582.4227032771
Atomization energy at 298.15 K (kcal/mol): -1593.135536925
Atomization enthalpy at 298.15 K (kcal/mol): -1602.619080442
Atomization free energy at 298.15 K (kcal/mol): -1467.997064636