Molecule SMILES: CC1OC(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.21175, 1.49436, 1.03942
Dipole moment mu (Debye): 4.2599
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1147.4989
Zero-point vibrational energy (Hartree): 0.121996
Internal energy at 0 K (Hartree): -437.885452
Internal energy at 298.15 K (Hartree): -437.876415
Enthalpy at 298.15 K (Hartree): -437.875471
Free energy at 298.15 K (Hartree): -437.92054
Heat capacity at 298.15 K (cal/mol K): 31.294
Atomization energy at 0 K (kcal/mol): -1625.1792840101
Atomization energy at 298.15 K (kcal/mol): -1633.7290941351
Atomization enthalpy at 298.15 K (kcal/mol): -1642.619014138
Atomization free energy at 298.15 K (kcal/mol): -1517.434733692