Molecule SMILES: CC#CC1(CO1)C1CO1
Rotational constants A, B, C (GHz): 2.91589, 1.00061, 0.81454
Dipole moment mu (Debye): 3.4534
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1431.121
Zero-point vibrational energy (Hartree): 0.13298
Internal energy at 0 K (Hartree): -421.750113
Internal energy at 298.15 K (Hartree): -421.740651
Enthalpy at 298.15 K (Hartree): -421.739706
Free energy at 298.15 K (Hartree): -421.7867
Heat capacity at 298.15 K (cal/mol K): 32.775
Atomization energy at 0 K (kcal/mol): -1688.8570148031
Atomization energy at 298.15 K (kcal/mol): -1698.0293138561
Atomization enthalpy at 298.15 K (kcal/mol): -1707.5116023551
Atomization free energy at 298.15 K (kcal/mol): -1575.6757265091