Molecule SMILES: OC12COC1C2(O)C#N
Rotational constants A, B, C (GHz): 2.74315, 1.57877, 1.23348
Dipole moment mu (Debye): 2.8036
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 985.9057
Zero-point vibrational energy (Hartree): 0.098706
Internal energy at 0 K (Hartree): -473.766819
Internal energy at 298.15 K (Hartree): -473.758528
Enthalpy at 298.15 K (Hartree): -473.757583
Free energy at 298.15 K (Hartree): -473.79947
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1414.4027759641
Atomization energy at 298.15 K (kcal/mol): -1421.6429748061
Atomization enthalpy at 298.15 K (kcal/mol): -1429.34627529
Atomization free energy at 298.15 K (kcal/mol): -1318.243924313