Molecule SMILES: COC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.44173, 1.92977, 1.42209
Dipole moment mu (Debye): 2.9144
Isotropic polarizability alpha (Bohr^3): 61.39
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 877.4942
Zero-point vibrational energy (Hartree): 0.118078
Internal energy at 0 K (Hartree): -399.758416
Internal energy at 298.15 K (Hartree): -399.750924
Enthalpy at 298.15 K (Hartree): -399.74998
Free energy at 298.15 K (Hartree): -399.790536
Heat capacity at 298.15 K (cal/mol K): 26.776
Atomization energy at 0 K (kcal/mol): -1449.3111016341
Atomization energy at 298.15 K (kcal/mol): -1457.941232911
Atomization enthalpy at 298.15 K (kcal/mol): -1466.238784418
Atomization free energy at 298.15 K (kcal/mol): -1348.8312230091