Molecule SMILES: C#CC1CCC2(CC2)O1
Rotational constants A, B, C (GHz): 3.21859, 1.22154, 1.09856
Dipole moment mu (Debye): 1.5541
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1180.847
Zero-point vibrational energy (Hartree): 0.158533
Internal energy at 0 K (Hartree): -385.84567
Internal energy at 298.15 K (Hartree): -385.837185
Enthalpy at 298.15 K (Hartree): -385.836241
Free energy at 298.15 K (Hartree): -385.879932
Heat capacity at 298.15 K (cal/mol K): 32.848
Atomization energy at 0 K (kcal/mol): -1885.153125165
Atomization energy at 298.15 K (kcal/mol): -1896.7162335081
Atomization enthalpy at 298.15 K (kcal/mol): -1907.385141526
Atomization free energy at 298.15 K (kcal/mol): -1757.3979403461