Molecule SMILES: CC(C#N)C(O)C1CN1
Rotational constants A, B, C (GHz): 2.93812, 0.9318, 0.91852
Dipole moment mu (Debye): 3.9988
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1377.0383
Zero-point vibrational energy (Hartree): 0.15841
Internal energy at 0 K (Hartree): -419.187603
Internal energy at 298.15 K (Hartree): -419.177717
Enthalpy at 298.15 K (Hartree): -419.176773
Free energy at 298.15 K (Hartree): -419.223054
Heat capacity at 298.15 K (cal/mol K): 35.296
Atomization energy at 0 K (kcal/mol): -1802.1681974601
Atomization energy at 298.15 K (kcal/mol): -1812.850910676
Atomization enthalpy at 298.15 K (kcal/mol): -1823.519818694
Atomization free energy at 298.15 K (kcal/mol): -1674.542907004