Molecule SMILES: CC(O)C(C)OCC#N
Rotational constants A, B, C (GHz): 2.43128, 1.04433, 0.87608
Dipole moment mu (Debye): 2.3225
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1393.9107
Zero-point vibrational energy (Hartree): 0.168109
Internal energy at 0 K (Hartree): -440.290593
Internal energy at 298.15 K (Hartree): -440.280025
Enthalpy at 298.15 K (Hartree): -440.279081
Free energy at 298.15 K (Hartree): -440.327044
Heat capacity at 298.15 K (cal/mol K): 37.63
Atomization energy at 0 K (kcal/mol): -1878.7236679511
Atomization energy at 298.15 K (kcal/mol): -1889.866972773
Atomization enthalpy at 298.15 K (kcal/mol): -1901.128876796
Atomization free energy at 298.15 K (kcal/mol): -1745.0924888561