Molecule SMILES: CC#CC1OC2(C)CC12
Rotational constants A, B, C (GHz): 5.11165, 0.80946, 0.77435
Dipole moment mu (Debye): 1.5324
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1559.4354
Zero-point vibrational energy (Hartree): 0.156744
Internal energy at 0 K (Hartree): -385.829522
Internal energy at 298.15 K (Hartree): -385.819939
Enthalpy at 298.15 K (Hartree): -385.818995
Free energy at 298.15 K (Hartree): -385.86529
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -1875.020109833
Atomization energy at 298.15 K (kcal/mol): -1885.894213294
Atomization enthalpy at 298.15 K (kcal/mol): -1896.563121312
Atomization free energy at 298.15 K (kcal/mol): -1748.2099535681