Molecule SMILES: COC12CN(C1)C2C
Rotational constants A, B, C (GHz): 3.38907, 1.76022, 1.45099
Dipole moment mu (Debye): 1.5555
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 952.5836
Zero-point vibrational energy (Hartree): 0.165238
Internal energy at 0 K (Hartree): -364.978327
Internal energy at 298.15 K (Hartree): -364.970242
Enthalpy at 298.15 K (Hartree): -364.969298
Free energy at 298.15 K (Hartree): -365.010851
Heat capacity at 298.15 K (cal/mol K): 30.206
Atomization energy at 0 K (kcal/mol): -1723.297846268
Atomization energy at 298.15 K (kcal/mol): -1735.110703193
Atomization enthalpy at 298.15 K (kcal/mol): -1745.78023872
Atomization free energy at 298.15 K (kcal/mol): -1596.585581407