Molecule SMILES: COC12CNC1C2O
Rotational constants A, B, C (GHz): 3.31597, 1.78895, 1.47235
Dipole moment mu (Debye): 1.7691
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 907.211
Zero-point vibrational energy (Hartree): 0.141893
Internal energy at 0 K (Hartree): -400.924282
Internal energy at 298.15 K (Hartree): -400.916419
Enthalpy at 298.15 K (Hartree): -400.915475
Free energy at 298.15 K (Hartree): -400.956478
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1553.050889514
Atomization energy at 298.15 K (kcal/mol): -1563.2253204401
Atomization enthalpy at 298.15 K (kcal/mol): -1572.708863957
Atomization free energy at 298.15 K (kcal/mol): -1439.247739801