Molecule SMILES: O=C1OCC11CN=CO1
Rotational constants A, B, C (GHz): 3.35726, 1.38784, 1.27184
Dipole moment mu (Debye): 3.2448
Isotropic polarizability alpha (Bohr^3): 61.69
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 987.6982
Zero-point vibrational energy (Hartree): 0.102107
Internal energy at 0 K (Hartree): -473.851031
Internal energy at 298.15 K (Hartree): -473.843954
Enthalpy at 298.15 K (Hartree): -473.84301
Free energy at 298.15 K (Hartree): -473.883137
Heat capacity at 298.15 K (cal/mol K): 25.773
Atomization energy at 0 K (kcal/mol): -1467.2465638721
Atomization energy at 298.15 K (kcal/mol): -1475.2485586401
Atomization enthalpy at 298.15 K (kcal/mol): -1482.952486633
Atomization free energy at 298.15 K (kcal/mol): -1370.745719816