Molecule SMILES: C#CC1COCC11CO1
Rotational constants A, B, C (GHz): 2.22312, 1.69923, 1.08428
Dipole moment mu (Debye): 1.9213
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1103.8902
Zero-point vibrational energy (Hartree): 0.135103
Internal energy at 0 K (Hartree): -421.767215
Internal energy at 298.15 K (Hartree): -421.759046
Enthalpy at 298.15 K (Hartree): -421.758101
Free energy at 298.15 K (Hartree): -421.800365
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1699.5886737211
Atomization energy at 298.15 K (kcal/mol): -1709.572341911
Atomization enthalpy at 298.15 K (kcal/mol): -1719.0546304101
Atomization free energy at 298.15 K (kcal/mol): -1584.250636994