Molecule SMILES: COC12COC1=NCC2
Rotational constants A, B, C (GHz): 2.36311, 1.79001, 1.43998
Dipole moment mu (Debye): 2.6706
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 990.8988
Zero-point vibrational energy (Hartree): 0.147947
Internal energy at 0 K (Hartree): -439.041378
Internal energy at 298.15 K (Hartree): -439.033351
Enthalpy at 298.15 K (Hartree): -439.032407
Free energy at 298.15 K (Hartree): -439.07385
Heat capacity at 298.15 K (cal/mol K): 30.451
Atomization energy at 0 K (kcal/mol): -1722.6816324301
Atomization energy at 298.15 K (kcal/mol): -1733.642332133
Atomization enthalpy at 298.15 K (kcal/mol): -1743.718244146
Atomization free energy at 298.15 K (kcal/mol): -1599.924556796