Molecule SMILES: CC1OCC2=CON=C12
Rotational constants A, B, C (GHz): 3.10629, 1.60386, 1.11725
Dipole moment mu (Debye): 2.2313
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1047.0912
Zero-point vibrational energy (Hartree): 0.125599
Internal energy at 0 K (Hartree): -437.872556
Internal energy at 298.15 K (Hartree): -437.86521
Enthalpy at 298.15 K (Hartree): -437.864266
Free energy at 298.15 K (Hartree): -437.904745
Heat capacity at 298.15 K (cal/mol K): 27.585
Atomization energy at 0 K (kcal/mol): -1617.086927946
Atomization energy at 298.15 K (kcal/mol): -1626.6978557901
Atomization enthalpy at 298.15 K (kcal/mol): -1635.587775793
Atomization free energy at 298.15 K (kcal/mol): -1507.523229037