Molecule SMILES: CC1CC1(O)C#CC#N
Rotational constants A, B, C (GHz): 4.47717, 0.70223, 0.67782
Dipole moment mu (Debye): 5.0741
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1652.4021
Zero-point vibrational energy (Hartree): 0.122368
Internal energy at 0 K (Hartree): -400.722281
Internal energy at 298.15 K (Hartree): -400.712931
Enthalpy at 298.15 K (Hartree): -400.711987
Free energy at 298.15 K (Hartree): -400.756758
Heat capacity at 298.15 K (cal/mol K): 33.708
Atomization energy at 0 K (kcal/mol): -1659.4638657341
Atomization energy at 298.15 K (kcal/mol): -1667.8178930511
Atomization enthalpy at 298.15 K (kcal/mol): -1676.707813054
Atomization free energy at 298.15 K (kcal/mol): -1551.591931089