Molecule SMILES: OC1COC1C(=O)C#N
Rotational constants A, B, C (GHz): 2.68845, 1.4073, 1.09908
Dipole moment mu (Debye): 3.8041
Isotropic polarizability alpha (Bohr^3): 62.8
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0899
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1073.1071
Zero-point vibrational energy (Hartree): 0.098917
Internal energy at 0 K (Hartree): -473.803701
Internal energy at 298.15 K (Hartree): -473.795053
Enthalpy at 298.15 K (Hartree): -473.794109
Free energy at 298.15 K (Hartree): -473.838013
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1437.5465629021
Atomization energy at 298.15 K (kcal/mol): -1444.562741031
Atomization enthalpy at 298.15 K (kcal/mol): -1452.266669024
Atomization free energy at 298.15 K (kcal/mol): -1342.4300037