Molecule SMILES: CC1(CC1C1CO1)C#C
Rotational constants A, B, C (GHz): 3.98497, 0.9937, 0.91476
Dipole moment mu (Debye): 1.5595
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1319.6959
Zero-point vibrational energy (Hartree): 0.156891
Internal energy at 0 K (Hartree): -385.822515
Internal energy at 298.15 K (Hartree): -385.813254
Enthalpy at 298.15 K (Hartree): -385.81231
Free energy at 298.15 K (Hartree): -385.856372
Heat capacity at 298.15 K (cal/mol K): 34.909
Atomization energy at 0 K (kcal/mol): -1870.6231542701
Atomization energy at 298.15 K (kcal/mol): -1881.6993156291
Atomization enthalpy at 298.15 K (kcal/mol): -1892.368223647
Atomization free energy at 298.15 K (kcal/mol): -1742.6138283061