Molecule SMILES: O=C1OC2C(OC12)C#N
Rotational constants A, B, C (GHz): 5.87957, 1.05672, 0.97123
Dipole moment mu (Debye): 1.5161
Isotropic polarizability alpha (Bohr^3): 59.33
HOMO energy (Hartree): -0.2935
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1112.2334
Zero-point vibrational energy (Hartree): 0.077504
Internal energy at 0 K (Hartree): -472.611833
Internal energy at 298.15 K (Hartree): -472.604837
Enthalpy at 298.15 K (Hartree): -472.603893
Free energy at 298.15 K (Hartree): -472.643852
Heat capacity at 298.15 K (cal/mol K): 25.08
Atomization energy at 0 K (kcal/mol): -1317.4902860041
Atomization energy at 298.15 K (kcal/mol): -1323.766003513
Atomization enthalpy at 298.15 K (kcal/mol): -1330.2839394961
Atomization free energy at 298.15 K (kcal/mol): -1234.305810437