Molecule SMILES: COC1COCC(=N)O1
Rotational constants A, B, C (GHz): 2.27882, 1.61515, 1.1276
Dipole moment mu (Debye): 3.2801
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1117.3424
Zero-point vibrational energy (Hartree): 0.147922
Internal energy at 0 K (Hartree): -476.217403
Internal energy at 298.15 K (Hartree): -476.208747
Enthalpy at 298.15 K (Hartree): -476.207803
Free energy at 298.15 K (Hartree): -476.251471
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1696.4630513921
Atomization energy at 298.15 K (kcal/mol): -1707.0284204251
Atomization enthalpy at 298.15 K (kcal/mol): -1717.1043324381
Atomization free energy at 298.15 K (kcal/mol): -1574.45145645