Molecule SMILES: C(COC=O)C#N
Rotational constants A, B, C (GHz): 15.94023, 0.95568, 0.95049
Dipole moment mu (Debye): 0.4477
Isotropic polarizability alpha (Bohr^3): 52.78
HOMO energy (Hartree): -0.2985
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1110.9398
Zero-point vibrational energy (Hartree): 0.089019
Internal energy at 0 K (Hartree): -360.545832
Internal energy at 298.15 K (Hartree): -360.538439
Enthalpy at 298.15 K (Hartree): -360.537495
Free energy at 298.15 K (Hartree): -360.578559
Heat capacity at 298.15 K (cal/mol K): 23.808
Atomization energy at 0 K (kcal/mol): -1220.1033992401
Atomization energy at 298.15 K (kcal/mol): -1226.129368167
Atomization enthalpy at 298.15 K (kcal/mol): -1232.648559168
Atomization free energy at 298.15 K (kcal/mol): -1142.502498755