Molecule SMILES: COC1=NC(CO)CC1
Rotational constants A, B, C (GHz): 2.50692, 1.16876, 0.83441
Dipole moment mu (Debye): 2.572
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1389.5082
Zero-point vibrational energy (Hartree): 0.171747
Internal energy at 0 K (Hartree): -440.305061
Internal energy at 298.15 K (Hartree): -440.295832
Enthalpy at 298.15 K (Hartree): -440.294888
Free energy at 298.15 K (Hartree): -440.339544
Heat capacity at 298.15 K (cal/mol K): 33.659
Atomization energy at 0 K (kcal/mol): -1887.8024681631
Atomization energy at 298.15 K (kcal/mol): -1899.7860075361
Atomization enthalpy at 298.15 K (kcal/mol): -1911.047911559
Atomization free energy at 298.15 K (kcal/mol): -1752.936351356