Molecule SMILES: CC(C#N)C(O)CCO
Rotational constants A, B, C (GHz): 3.49116, 0.73194, 0.68952
Dipole moment mu (Debye): 4.4652
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1666.9355
Zero-point vibrational energy (Hartree): 0.168521
Internal energy at 0 K (Hartree): -440.292819
Internal energy at 298.15 K (Hartree): -440.281921
Enthalpy at 298.15 K (Hartree): -440.280977
Free energy at 298.15 K (Hartree): -440.329517
Heat capacity at 298.15 K (cal/mol K): 38.132
Atomization energy at 0 K (kcal/mol): -1880.1205029851
Atomization energy at 298.15 K (kcal/mol): -1891.0567298371
Atomization enthalpy at 298.15 K (kcal/mol): -1902.31863386
Atomization free energy at 298.15 K (kcal/mol): -1746.644318613