Molecule SMILES: C1COC(O1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.65895, 1.44094, 1.19657
Dipole moment mu (Debye): 4.0928
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0946
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1039.6439
Zero-point vibrational energy (Hartree): 0.100415
Internal energy at 0 K (Hartree): -473.82768
Internal energy at 298.15 K (Hartree): -473.819443
Enthalpy at 298.15 K (Hartree): -473.818499
Free energy at 298.15 K (Hartree): -473.86177
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1452.593601213
Atomization energy at 298.15 K (kcal/mol): -1459.867685541
Atomization enthalpy at 298.15 K (kcal/mol): -1467.571613534
Atomization free energy at 298.15 K (kcal/mol): -1357.337735013