Molecule SMILES: C1C(OCO1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.2098, 1.65022, 1.20899
Dipole moment mu (Debye): 4.154
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.3127
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1015.5681
Zero-point vibrational energy (Hartree): 0.089229
Internal energy at 0 K (Hartree): -452.742018
Internal energy at 298.15 K (Hartree): -452.734122
Enthalpy at 298.15 K (Hartree): -452.733177
Free energy at 298.15 K (Hartree): -452.775145
Heat capacity at 298.15 K (cal/mol K): 27.617
Atomization energy at 0 K (kcal/mol): -1386.911606674
Atomization energy at 298.15 K (kcal/mol): -1393.511118827
Atomization enthalpy at 298.15 K (kcal/mol): -1400.621423306
Atomization free energy at 298.15 K (kcal/mol): -1297.684846946