Molecule SMILES: COC1=NCC(N1)C=O
Rotational constants A, B, C (GHz): 3.25382, 1.14264, 0.9805
Dipole moment mu (Debye): 1.1934
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1232.847
Zero-point vibrational energy (Hartree): 0.136375
Internal energy at 0 K (Hartree): -455.166425
Internal energy at 298.15 K (Hartree): -455.157789
Enthalpy at 298.15 K (Hartree): -455.156845
Free energy at 298.15 K (Hartree): -455.200367
Heat capacity at 298.15 K (cal/mol K): 30.601
Atomization energy at 0 K (kcal/mol): -1652.5455790091
Atomization energy at 298.15 K (kcal/mol): -1662.234945478
Atomization enthalpy at 298.15 K (kcal/mol): -1671.717861486
Atomization free energy at 298.15 K (kcal/mol): -1537.0883155721