Molecule SMILES: CC1(CC1(O)C#C)C#N
Rotational constants A, B, C (GHz): 2.00908, 1.71737, 1.10164
Dipole moment mu (Debye): 3.2201
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1110.6479
Zero-point vibrational energy (Hartree): 0.12105
Internal energy at 0 K (Hartree): -400.713083
Internal energy at 298.15 K (Hartree): -400.703666
Enthalpy at 298.15 K (Hartree): -400.702722
Free energy at 298.15 K (Hartree): -400.746793
Heat capacity at 298.15 K (cal/mol K): 34.941
Atomization energy at 0 K (kcal/mol): -1653.692037952
Atomization energy at 298.15 K (kcal/mol): -1662.004022166
Atomization enthalpy at 298.15 K (kcal/mol): -1670.893942169
Atomization free energy at 298.15 K (kcal/mol): -1545.3388039041