Molecule SMILES: C1C(CO1)OC(=O)C#N
Rotational constants A, B, C (GHz): 4.60615, 0.87924, 0.79942
Dipole moment mu (Debye): 2.8023
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1358.3427
Zero-point vibrational energy (Hartree): 0.09981
Internal energy at 0 K (Hartree): -473.82096
Internal energy at 298.15 K (Hartree): -473.812545
Enthalpy at 298.15 K (Hartree): -473.811601
Free energy at 298.15 K (Hartree): -473.855812
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1448.3767407331
Atomization energy at 298.15 K (kcal/mol): -1455.539128459
Atomization enthalpy at 298.15 K (kcal/mol): -1463.243056452
Atomization free energy at 298.15 K (kcal/mol): -1353.5990363911