Molecule SMILES: OC(C#N)C1CC1
Rotational constants A, B, C (GHz): 4.52558, 1.94025, 1.45523
Dipole moment mu (Debye): 3.5804
Isotropic polarizability alpha (Bohr^3): 57.86
HOMO energy (Hartree): -0.2964
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 811.2429
Zero-point vibrational energy (Hartree): 0.112983
Internal energy at 0 K (Hartree): -324.567513
Internal energy at 298.15 K (Hartree): -324.560217
Enthalpy at 298.15 K (Hartree): -324.559273
Free energy at 298.15 K (Hartree): -324.59913
Heat capacity at 298.15 K (cal/mol K): 25.907
Atomization energy at 0 K (kcal/mol): -1370.041654718
Atomization energy at 298.15 K (kcal/mol): -1377.906225015
Atomization enthalpy at 298.15 K (kcal/mol): -1385.611408026
Atomization free energy at 298.15 K (kcal/mol): -1278.629281143