Molecule SMILES: C#CC1OC2CCCC12
Rotational constants A, B, C (GHz): 2.77218, 1.50766, 1.27756
Dipole moment mu (Debye): 1.7673
Isotropic polarizability alpha (Bohr^3): 80.0
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1060.9278
Zero-point vibrational energy (Hartree): 0.160345
Internal energy at 0 K (Hartree): -385.856023
Internal energy at 298.15 K (Hartree): -385.848192
Enthalpy at 298.15 K (Hartree): -385.847248
Free energy at 298.15 K (Hartree): -385.888362
Heat capacity at 298.15 K (cal/mol K): 30.966
Atomization energy at 0 K (kcal/mol): -1891.649725842
Atomization energy at 298.15 K (kcal/mol): -1903.623225071
Atomization enthalpy at 298.15 K (kcal/mol): -1914.292133089
Atomization free energy at 298.15 K (kcal/mol): -1762.687841216