Molecule SMILES: C1CC2OC2CN=CO1
Rotational constants A, B, C (GHz): 2.49534, 1.76099, 1.15089
Dipole moment mu (Debye): 2.4892
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1048.6185
Zero-point vibrational energy (Hartree): 0.149304
Internal energy at 0 K (Hartree): -439.058709
Internal energy at 298.15 K (Hartree): -439.051152
Enthalpy at 298.15 K (Hartree): -439.050208
Free energy at 298.15 K (Hartree): -439.090625
Heat capacity at 298.15 K (cal/mol K): 29.411
Atomization energy at 0 K (kcal/mol): -1733.5569909091
Atomization energy at 298.15 K (kcal/mol): -1744.812619842
Atomization enthalpy at 298.15 K (kcal/mol): -1754.888531855
Atomization free energy at 298.15 K (kcal/mol): -1610.451020271