Molecule SMILES: C1C(CO1)(C#N)OC=O
Rotational constants A, B, C (GHz): 2.34251, 1.3338, 0.9904
Dipole moment mu (Debye): 2.2945
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2906
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1160.2261
Zero-point vibrational energy (Hartree): 0.098753
Internal energy at 0 K (Hartree): -473.814741
Internal energy at 298.15 K (Hartree): -473.806109
Enthalpy at 298.15 K (Hartree): -473.805165
Free energy at 298.15 K (Hartree): -473.849492
Heat capacity at 298.15 K (cal/mol K): 29.072
Atomization energy at 0 K (kcal/mol): -1444.4742622621
Atomization energy at 298.15 K (kcal/mol): -1451.500480535
Atomization enthalpy at 298.15 K (kcal/mol): -1459.204408528
Atomization free energy at 298.15 K (kcal/mol): -1349.633179511