Molecule SMILES: CC1C(C#N)C1(C)O
Rotational constants A, B, C (GHz): 2.74995, 1.68388, 1.43252
Dipole moment mu (Debye): 3.2675
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 955.9733
Zero-point vibrational energy (Hartree): 0.140204
Internal energy at 0 K (Hartree): -363.872466
Internal energy at 298.15 K (Hartree): -363.863632
Enthalpy at 298.15 K (Hartree): -363.862688
Free energy at 298.15 K (Hartree): -363.905295
Heat capacity at 298.15 K (cal/mol K): 32.429
Atomization energy at 0 K (kcal/mol): -1657.211735933
Atomization energy at 298.15 K (kcal/mol): -1666.777483129
Atomization enthalpy at 298.15 K (kcal/mol): -1676.261026646
Atomization free energy at 298.15 K (kcal/mol): -1544.0618230891