Molecule SMILES: C(C1CO1)C1CN=CO1
Rotational constants A, B, C (GHz): 5.10819, 0.85949, 0.80711
Dipole moment mu (Debye): 1.8898
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1416.6584
Zero-point vibrational energy (Hartree): 0.148477
Internal energy at 0 K (Hartree): -439.074513
Internal energy at 298.15 K (Hartree): -439.066301
Enthalpy at 298.15 K (Hartree): -439.065356
Free energy at 298.15 K (Hartree): -439.108797
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1743.4741431451
Atomization energy at 298.15 K (kcal/mol): -1754.318753683
Atomization enthalpy at 298.15 K (kcal/mol): -1764.394038187
Atomization free energy at 298.15 K (kcal/mol): -1621.854113819