Molecule SMILES: C#CC1(CC1)C1CCO1
Rotational constants A, B, C (GHz): 2.78068, 1.34316, 1.04686
Dipole moment mu (Debye): 1.2175
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1186.1764
Zero-point vibrational energy (Hartree): 0.158164
Internal energy at 0 K (Hartree): -385.824173
Internal energy at 298.15 K (Hartree): -385.815328
Enthalpy at 298.15 K (Hartree): -385.814384
Free energy at 298.15 K (Hartree): -385.85809
Heat capacity at 298.15 K (cal/mol K): 33.288
Atomization energy at 0 K (kcal/mol): -1871.663564192
Atomization energy at 298.15 K (kcal/mol): -1883.0007692951
Atomization enthalpy at 298.15 K (kcal/mol): -1893.669677313
Atomization free energy at 298.15 K (kcal/mol): -1743.6918887681