Molecule SMILES: OC1COC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.00602, 1.62151, 1.27048
Dipole moment mu (Debye): 4.6435
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.3091
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1023.7306
Zero-point vibrational energy (Hartree): 0.087747
Internal energy at 0 K (Hartree): -452.723335
Internal energy at 298.15 K (Hartree): -452.714861
Enthalpy at 298.15 K (Hartree): -452.713917
Free energy at 298.15 K (Hartree): -452.757082
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1375.1878560271
Atomization energy at 298.15 K (kcal/mol): -1381.424667978
Atomization enthalpy at 298.15 K (kcal/mol): -1388.535599966
Atomization free energy at 298.15 K (kcal/mol): -1286.350151879