Molecule SMILES: C#CC1(CC1)OC2CC2
Rotational constants A, B, C (GHz): 2.64197, 1.2136, 0.98315
Dipole moment mu (Debye): 0.9514
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1275.2317
Zero-point vibrational energy (Hartree): 0.156464
Internal energy at 0 K (Hartree): -385.811131
Internal energy at 298.15 K (Hartree): -385.802003
Enthalpy at 298.15 K (Hartree): -385.801059
Free energy at 298.15 K (Hartree): -385.845511
Heat capacity at 298.15 K (cal/mol K): 34.755
Atomization energy at 0 K (kcal/mol): -1863.479591814
Atomization energy at 298.15 K (kcal/mol): -1874.6392118701
Atomization enthalpy at 298.15 K (kcal/mol): -1885.308119888
Atomization free energy at 298.15 K (kcal/mol): -1735.798453057