Molecule SMILES: C1C2OC11CN=COC21
Rotational constants A, B, C (GHz): 3.30681, 1.82746, 1.46939
Dipole moment mu (Debye): 1.0426
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 885.0472
Zero-point vibrational energy (Hartree): 0.126303
Internal energy at 0 K (Hartree): -437.809404
Internal energy at 298.15 K (Hartree): -437.803067
Enthalpy at 298.15 K (Hartree): -437.802123
Free energy at 298.15 K (Hartree): -437.839893
Heat capacity at 298.15 K (cal/mol K): 26.034
Atomization energy at 0 K (kcal/mol): -1577.458479578
Atomization energy at 298.15 K (kcal/mol): -1587.7025640031
Atomization enthalpy at 298.15 K (kcal/mol): -1596.592484006
Atomization free energy at 298.15 K (kcal/mol): -1466.828015369