Molecule SMILES: C#CCC1COC11CC1
Rotational constants A, B, C (GHz): 3.70241, 0.99017, 0.8622
Dipole moment mu (Debye): 1.2851
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1363.61
Zero-point vibrational energy (Hartree): 0.157271
Internal energy at 0 K (Hartree): -385.819181
Internal energy at 298.15 K (Hartree): -385.810151
Enthalpy at 298.15 K (Hartree): -385.809207
Free energy at 298.15 K (Hartree): -385.853694
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1868.5310392641
Atomization energy at 298.15 K (kcal/mol): -1879.7521552021
Atomization enthalpy at 298.15 K (kcal/mol): -1890.42106322
Atomization free energy at 298.15 K (kcal/mol): -1740.9333592041