Molecule SMILES: CC(CC=O)OCC#N
Rotational constants A, B, C (GHz): 4.05476, 0.74574, 0.65465
Dipole moment mu (Debye): 0.7896
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1632.4783
Zero-point vibrational energy (Hartree): 0.144044
Internal energy at 0 K (Hartree): -439.094589
Internal energy at 298.15 K (Hartree): -439.084318
Enthalpy at 298.15 K (Hartree): -439.083373
Free energy at 298.15 K (Hartree): -439.132068
Heat capacity at 298.15 K (cal/mol K): 34.777
Atomization energy at 0 K (kcal/mol): -1756.0720138291
Atomization energy at 298.15 K (kcal/mol): -1765.624583336
Atomization enthalpy at 298.15 K (kcal/mol): -1775.69986784
Atomization free energy at 298.15 K (kcal/mol): -1636.456875758