Molecule SMILES: COCCOC(=O)C#N
Rotational constants A, B, C (GHz): 3.47309, 0.73347, 0.63547
Dipole moment mu (Debye): 5.1235
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1709.033
Zero-point vibrational energy (Hartree): 0.121707
Internal energy at 0 K (Hartree): -475.036956
Internal energy at 298.15 K (Hartree): -475.027136
Enthalpy at 298.15 K (Hartree): -475.026191
Free energy at 298.15 K (Hartree): -475.073772
Heat capacity at 298.15 K (cal/mol K): 32.401
Atomization energy at 0 K (kcal/mol): -1583.5735547831
Atomization energy at 298.15 K (kcal/mol): -1591.631397852
Atomization enthalpy at 298.15 K (kcal/mol): -1600.520690346
Atomization free energy at 298.15 K (kcal/mol): -1476.657316345