Molecule SMILES: CC1OC(=N)C=CC1O
Rotational constants A, B, C (GHz): 2.54585, 1.52644, 1.10409
Dipole moment mu (Debye): 2.9742
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1122.881
Zero-point vibrational energy (Hartree): 0.148189
Internal energy at 0 K (Hartree): -439.103763
Internal energy at 298.15 K (Hartree): -439.095271
Enthalpy at 298.15 K (Hartree): -439.094327
Free energy at 298.15 K (Hartree): -439.136777
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1761.8287813951
Atomization energy at 298.15 K (kcal/mol): -1772.497689413
Atomization enthalpy at 298.15 K (kcal/mol): -1782.573601426
Atomization free energy at 298.15 K (kcal/mol): -1639.411815639