Molecule SMILES: CC1(CC1(O)C#N)C#C
Rotational constants A, B, C (GHz): 2.01733, 1.7171, 1.10395
Dipole moment mu (Debye): 3.7442
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1109.9901
Zero-point vibrational energy (Hartree): 0.120793
Internal energy at 0 K (Hartree): -400.709571
Internal energy at 298.15 K (Hartree): -400.700085
Enthalpy at 298.15 K (Hartree): -400.699141
Free energy at 298.15 K (Hartree): -400.743335
Heat capacity at 298.15 K (cal/mol K): 35.123
Atomization energy at 0 K (kcal/mol): -1651.488226344
Atomization energy at 298.15 K (kcal/mol): -1659.756912437
Atomization enthalpy at 298.15 K (kcal/mol): -1668.64683244
Atomization free energy at 298.15 K (kcal/mol): -1543.168877782