Molecule SMILES: CC1C2C1C(C#N)C2O
Rotational constants A, B, C (GHz): 3.00855, 1.2452, 1.04951
Dipole moment mu (Debye): 4.1615
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1181.0912
Zero-point vibrational energy (Hartree): 0.147266
Internal energy at 0 K (Hartree): -401.928916
Internal energy at 298.15 K (Hartree): -401.920233
Enthalpy at 298.15 K (Hartree): -401.919289
Free energy at 298.15 K (Hartree): -401.962115
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1788.7865680351
Atomization energy at 298.15 K (kcal/mol): -1799.3362493431
Atomization enthalpy at 298.15 K (kcal/mol): -1809.412161356
Atomization free energy at 298.15 K (kcal/mol): -1666.7417151161