Molecule SMILES: OC(C#N)C1CO1
Rotational constants A, B, C (GHz): 4.63289, 1.99893, 1.48613
Dipole moment mu (Debye): 3.9166
Isotropic polarizability alpha (Bohr^3): 50.79
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 767.9309
Zero-point vibrational energy (Hartree): 0.088897
Internal energy at 0 K (Hartree): -360.485033
Internal energy at 298.15 K (Hartree): -360.477952
Enthalpy at 298.15 K (Hartree): -360.477008
Free energy at 298.15 K (Hartree): -360.516589
Heat capacity at 298.15 K (cal/mol K): 24.206
Atomization energy at 0 K (kcal/mol): -1181.951479549
Atomization energy at 298.15 K (kcal/mol): -1188.1732312841
Atomization enthalpy at 298.15 K (kcal/mol): -1194.692422285
Atomization free energy at 298.15 K (kcal/mol): -1103.615766025