Molecule SMILES: c1coc2c1NCC=C2
Rotational constants A, B, C (GHz): 3.6761, 1.61658, 1.14983
Dipole moment mu (Debye): 1.2339
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1012.9527
Zero-point vibrational energy (Hartree): 0.127674
Internal energy at 0 K (Hartree): -400.777683
Internal energy at 298.15 K (Hartree): -400.770947
Enthalpy at 298.15 K (Hartree): -400.770002
Free energy at 298.15 K (Hartree): -400.808668
Heat capacity at 298.15 K (cal/mol K): 27.157
Atomization energy at 0 K (kcal/mol): -1694.229119352
Atomization energy at 298.15 K (kcal/mol): -1704.223455195
Atomization enthalpy at 298.15 K (kcal/mol): -1713.112747689
Atomization free energy at 298.15 K (kcal/mol): -1584.165923279