Molecule SMILES: C#CC1CC2OCC=C12
Rotational constants A, B, C (GHz): 3.76238, 1.21388, 1.01654
Dipole moment mu (Debye): 0.9101
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1165.7143
Zero-point vibrational energy (Hartree): 0.135711
Internal energy at 0 K (Hartree): -384.621693
Internal energy at 298.15 K (Hartree): -384.613911
Enthalpy at 298.15 K (Hartree): -384.612967
Free energy at 298.15 K (Hartree): -384.654083
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1744.948161786
Atomization energy at 298.15 K (kcal/mol): -1755.175303468
Atomization enthalpy at 298.15 K (kcal/mol): -1764.658219476
Atomization free energy at 298.15 K (kcal/mol): -1629.3892418911