Molecule SMILES: CC(C#N)C1OCC1=O
Rotational constants A, B, C (GHz): 2.4527, 1.37128, 0.92457
Dipole moment mu (Debye): 4.4732
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1214.5044
Zero-point vibrational energy (Hartree): 0.122343
Internal energy at 0 K (Hartree): -437.89245
Internal energy at 298.15 K (Hartree): -437.883529
Enthalpy at 298.15 K (Hartree): -437.882585
Free energy at 298.15 K (Hartree): -437.926864
Heat capacity at 298.15 K (cal/mol K): 31.36
Atomization energy at 0 K (kcal/mol): -1629.570591992
Atomization energy at 298.15 K (kcal/mol): -1638.1931931611
Atomization enthalpy at 298.15 K (kcal/mol): -1647.083113164
Atomization free energy at 298.15 K (kcal/mol): -1521.403100608