Molecule SMILES: N=C1CC=C(CO1)C#N
Rotational constants A, B, C (GHz): 4.75846, 1.021, 0.87202
Dipole moment mu (Debye): 1.9743
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1251.0827
Zero-point vibrational energy (Hartree): 0.113811
Internal energy at 0 K (Hartree): -416.839454
Internal energy at 298.15 K (Hartree): -416.831492
Enthalpy at 298.15 K (Hartree): -416.830548
Free energy at 298.15 K (Hartree): -416.872982
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1584.386806447
Atomization energy at 298.15 K (kcal/mol): -1592.7226360031
Atomization enthalpy at 298.15 K (kcal/mol): -1601.019560001
Atomization free energy at 298.15 K (kcal/mol): -1482.296739728