Molecule SMILES: CC(OCC(C)=O)C#N
Rotational constants A, B, C (GHz): 3.6189, 0.81873, 0.79814
Dipole moment mu (Debye): 2.0469
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1473.7466
Zero-point vibrational energy (Hartree): 0.143698
Internal energy at 0 K (Hartree): -439.102372
Internal energy at 298.15 K (Hartree): -439.091964
Enthalpy at 298.15 K (Hartree): -439.09102
Free energy at 298.15 K (Hartree): -439.139515
Heat capacity at 298.15 K (cal/mol K): 35.544
Atomization energy at 0 K (kcal/mol): -1760.9559163761
Atomization energy at 298.15 K (kcal/mol): -1770.4225171501
Atomization enthalpy at 298.15 K (kcal/mol): -1780.498429163
Atomization free energy at 298.15 K (kcal/mol): -1641.129935281