Molecule SMILES: CC(C#N)C1CO1
Rotational constants A, B, C (GHz): 3.62431, 2.49777, 1.73241
Dipole moment mu (Debye): 4.0639
Isotropic polarizability alpha (Bohr^3): 57.11
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 735.4776
Zero-point vibrational energy (Hartree): 0.112773
Internal energy at 0 K (Hartree): -324.568345
Internal energy at 298.15 K (Hartree): -324.561138
Enthalpy at 298.15 K (Hartree): -324.560194
Free energy at 298.15 K (Hartree): -324.599765
Heat capacity at 298.15 K (cal/mol K): 25.223
Atomization energy at 0 K (kcal/mol): -1370.563742206
Atomization energy at 298.15 K (kcal/mol): -1378.4841608041
Atomization enthalpy at 298.15 K (kcal/mol): -1386.189343815
Atomization free energy at 298.15 K (kcal/mol): -1279.027749358