Molecule SMILES: CC1OC2(CC2)C1C#C
Rotational constants A, B, C (GHz): 2.15981, 1.63397, 1.10023
Dipole moment mu (Debye): 1.1221
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1158.6439
Zero-point vibrational energy (Hartree): 0.15667
Internal energy at 0 K (Hartree): -385.827123
Internal energy at 298.15 K (Hartree): -385.818028
Enthalpy at 298.15 K (Hartree): -385.817084
Free energy at 298.15 K (Hartree): -385.86118
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -1873.514715742
Atomization energy at 298.15 K (kcal/mol): -1884.6950435951
Atomization enthalpy at 298.15 K (kcal/mol): -1895.363951613
Atomization free energy at 298.15 K (kcal/mol): -1745.630891578