Molecule SMILES: C#CC1(CC(=O)C1)C#N
Rotational constants A, B, C (GHz): 2.34911, 1.3685, 1.01036
Dipole moment mu (Debye): 2.5888
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1147.3662
Zero-point vibrational energy (Hartree): 0.097973
Internal energy at 0 K (Hartree): -399.527101
Internal energy at 298.15 K (Hartree): -399.518568
Enthalpy at 298.15 K (Hartree): -399.517624
Free energy at 298.15 K (Hartree): -399.561133
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -1537.3292790281
Atomization energy at 298.15 K (kcal/mol): -1544.4188757101
Atomization enthalpy at 298.15 K (kcal/mol): -1552.122803703
Atomization free energy at 298.15 K (kcal/mol): -1442.54906465