Molecule SMILES: CC#CC1OCC2CC12
Rotational constants A, B, C (GHz): 4.0348, 0.9259, 0.83441
Dipole moment mu (Debye): 1.408
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1447.3475
Zero-point vibrational energy (Hartree): 0.159242
Internal energy at 0 K (Hartree): -385.856229
Internal energy at 298.15 K (Hartree): -385.847374
Enthalpy at 298.15 K (Hartree): -385.846429
Free energy at 298.15 K (Hartree): -385.891504
Heat capacity at 298.15 K (cal/mol K): 32.208
Atomization energy at 0 K (kcal/mol): -1891.778992696
Atomization energy at 298.15 K (kcal/mol): -1903.1099227091
Atomization enthalpy at 298.15 K (kcal/mol): -1913.778203218
Atomization free energy at 298.15 K (kcal/mol): -1764.659474494