Molecule SMILES: CC(OCCC=O)C#N
Rotational constants A, B, C (GHz): 3.57714, 0.66037, 0.57824
Dipole moment mu (Debye): 2.7601
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1846.8295
Zero-point vibrational energy (Hartree): 0.144094
Internal energy at 0 K (Hartree): -439.097486
Internal energy at 298.15 K (Hartree): -439.087101
Enthalpy at 298.15 K (Hartree): -439.086157
Free energy at 298.15 K (Hartree): -439.134806
Heat capacity at 298.15 K (cal/mol K): 34.756
Atomization energy at 0 K (kcal/mol): -1757.8899074021
Atomization energy at 298.15 K (kcal/mol): -1767.3709408831
Atomization enthalpy at 298.15 K (kcal/mol): -1777.446852896
Atomization free energy at 298.15 K (kcal/mol): -1638.1749954001