Molecule SMILES: O=C1OC2C(O1)C2C#N
Rotational constants A, B, C (GHz): 2.76368, 1.6699, 1.36362
Dipole moment mu (Debye): 6.757
Isotropic polarizability alpha (Bohr^3): 58.44
HOMO energy (Hartree): -0.3069
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 914.009
Zero-point vibrational energy (Hartree): 0.078258
Internal energy at 0 K (Hartree): -472.652151
Internal energy at 298.15 K (Hartree): -472.645408
Enthalpy at 298.15 K (Hartree): -472.644464
Free energy at 298.15 K (Hartree): -472.683851
Heat capacity at 298.15 K (cal/mol K): 24.709
Atomization energy at 0 K (kcal/mol): -1342.7901938661
Atomization energy at 298.15 K (kcal/mol): -1349.224671152
Atomization enthalpy at 298.15 K (kcal/mol): -1355.7426071351
Atomization free energy at 298.15 K (kcal/mol): -1259.4055429281