Molecule SMILES: COC1C(=O)CN=C1N
Rotational constants A, B, C (GHz): 2.14888, 1.74025, 0.99933
Dipole moment mu (Debye): 2.5572
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1154.3896
Zero-point vibrational energy (Hartree): 0.135678
Internal energy at 0 K (Hartree): -455.163755
Internal energy at 298.15 K (Hartree): -455.154935
Enthalpy at 298.15 K (Hartree): -455.153991
Free energy at 298.15 K (Hartree): -455.197502
Heat capacity at 298.15 K (cal/mol K): 32.287
Atomization energy at 0 K (kcal/mol): -1650.8701299791
Atomization energy at 298.15 K (kcal/mol): -1660.4440347921
Atomization enthalpy at 298.15 K (kcal/mol): -1669.9269508001
Atomization free energy at 298.15 K (kcal/mol): -1535.290502287