Molecule SMILES: CC1CC(O1)C#CC#N
Rotational constants A, B, C (GHz): 7.11143, 0.61493, 0.60713
Dipole moment mu (Debye): 5.4795
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1796.3673
Zero-point vibrational energy (Hartree): 0.123506
Internal energy at 0 K (Hartree): -400.720063
Internal energy at 298.15 K (Hartree): -400.71121
Enthalpy at 298.15 K (Hartree): -400.710266
Free energy at 298.15 K (Hartree): -400.754801
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1658.072050772
Atomization energy at 298.15 K (kcal/mol): -1666.737950062
Atomization enthalpy at 298.15 K (kcal/mol): -1675.627870065
Atomization free energy at 298.15 K (kcal/mol): -1550.363895976