Molecule SMILES: CC1OCC1C#N
Rotational constants A, B, C (GHz): 4.24362, 2.37095, 1.73766
Dipole moment mu (Debye): 2.9068
Isotropic polarizability alpha (Bohr^3): 57.48
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 720.6476
Zero-point vibrational energy (Hartree): 0.113438
Internal energy at 0 K (Hartree): -324.573866
Internal energy at 298.15 K (Hartree): -324.566881
Enthalpy at 298.15 K (Hartree): -324.565937
Free energy at 298.15 K (Hartree): -324.605498
Heat capacity at 298.15 K (cal/mol K): 24.323
Atomization energy at 0 K (kcal/mol): -1374.0282193951
Atomization energy at 298.15 K (kcal/mol): -1382.087944991
Atomization enthalpy at 298.15 K (kcal/mol): -1389.793128002
Atomization free energy at 298.15 K (kcal/mol): -1282.625258455