Molecule SMILES: CC1COC1C#N
Rotational constants A, B, C (GHz): 3.92793, 2.52096, 1.76659
Dipole moment mu (Debye): 4.2655
Isotropic polarizability alpha (Bohr^3): 57.2
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 716.767
Zero-point vibrational energy (Hartree): 0.113423
Internal energy at 0 K (Hartree): -324.568212
Internal energy at 298.15 K (Hartree): -324.561222
Enthalpy at 298.15 K (Hartree): -324.560278
Free energy at 298.15 K (Hartree): -324.599669
Heat capacity at 298.15 K (cal/mol K): 24.349
Atomization energy at 0 K (kcal/mol): -1370.4802835091
Atomization energy at 298.15 K (kcal/mol): -1378.53687156
Atomization enthalpy at 298.15 K (kcal/mol): -1386.242054571
Atomization free energy at 298.15 K (kcal/mol): -1278.967508494