Molecule SMILES: CC(C#N)C1OCC1C
Rotational constants A, B, C (GHz): 2.32844, 1.35659, 0.94725
Dipole moment mu (Debye): 3.0101
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1271.9952
Zero-point vibrational energy (Hartree): 0.170204
Internal energy at 0 K (Hartree): -403.152858
Internal energy at 298.15 K (Hartree): -403.143201
Enthalpy at 298.15 K (Hartree): -403.142256
Free energy at 298.15 K (Hartree): -403.188178
Heat capacity at 298.15 K (cal/mol K): 34.685
Atomization energy at 0 K (kcal/mol): -1928.969568599
Atomization energy at 298.15 K (kcal/mol): -1940.685161629
Atomization enthalpy at 298.15 K (kcal/mol): -1951.946438143
Atomization free energy at 298.15 K (kcal/mol): -1794.884700497