Molecule SMILES: CC1OC(C#N)C1=O
Rotational constants A, B, C (GHz): 3.10943, 1.69275, 1.40082
Dipole moment mu (Debye): 3.9148
Isotropic polarizability alpha (Bohr^3): 59.72
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 902.2357
Zero-point vibrational energy (Hartree): 0.093616
Internal energy at 0 K (Hartree): -398.602493
Internal energy at 298.15 K (Hartree): -398.594817
Enthalpy at 298.15 K (Hartree): -398.593873
Free energy at 298.15 K (Hartree): -398.635117
Heat capacity at 298.15 K (cal/mol K): 26.617
Atomization energy at 0 K (kcal/mol): -1351.810635741
Atomization energy at 298.15 K (kcal/mol): -1358.548199874
Atomization enthalpy at 298.15 K (kcal/mol): -1365.659759371
Atomization free energy at 298.15 K (kcal/mol): -1265.017983424