Molecule SMILES: C#CC1CCCC11CO1
Rotational constants A, B, C (GHz): 2.1659, 1.65634, 1.18699
Dipole moment mu (Debye): 1.3822
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1109.2758
Zero-point vibrational energy (Hartree): 0.158922
Internal energy at 0 K (Hartree): -385.851205
Internal energy at 298.15 K (Hartree): -385.842714
Enthalpy at 298.15 K (Hartree): -385.84177
Free energy at 298.15 K (Hartree): -385.884921
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1888.6263874801
Atomization energy at 298.15 K (kcal/mol): -1900.1857307691
Atomization enthalpy at 298.15 K (kcal/mol): -1910.854638787
Atomization free energy at 298.15 K (kcal/mol): -1760.5285827471