Molecule SMILES: CC1C(C=O)C1(C)C#N
Rotational constants A, B, C (GHz): 2.13699, 1.1989, 0.99635
Dipole moment mu (Debye): 4.3177
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1273.3876
Zero-point vibrational energy (Hartree): 0.145342
Internal energy at 0 K (Hartree): -401.965143
Internal energy at 298.15 K (Hartree): -401.955405
Enthalpy at 298.15 K (Hartree): -401.95446
Free energy at 298.15 K (Hartree): -401.999778
Heat capacity at 298.15 K (cal/mol K): 34.777
Atomization energy at 0 K (kcal/mol): -1811.5193365781
Atomization energy at 298.15 K (kcal/mol): -1821.406995891
Atomization enthalpy at 298.15 K (kcal/mol): -1831.482280395
Atomization free energy at 298.15 K (kcal/mol): -1690.375586583