Molecule SMILES: CC1C(O)C1C(N)C#N
Rotational constants A, B, C (GHz): 2.4492, 1.22265, 0.95201
Dipole moment mu (Debye): 4.2288
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1274.6608
Zero-point vibrational energy (Hartree): 0.158561
Internal energy at 0 K (Hartree): -419.192238
Internal energy at 298.15 K (Hartree): -419.182211
Enthalpy at 298.15 K (Hartree): -419.181267
Free energy at 298.15 K (Hartree): -419.227399
Heat capacity at 298.15 K (cal/mol K): 36.223
Atomization energy at 0 K (kcal/mol): -1805.076701675
Atomization energy at 298.15 K (kcal/mol): -1815.670936122
Atomization enthalpy at 298.15 K (kcal/mol): -1826.33984414
Atomization free energy at 298.15 K (kcal/mol): -1677.269433609