Molecule SMILES: CC#CC1OC2CC12C
Rotational constants A, B, C (GHz): 3.07421, 0.96856, 0.87716
Dipole moment mu (Debye): 1.9327
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1437.155
Zero-point vibrational energy (Hartree): 0.156826
Internal energy at 0 K (Hartree): -385.825769
Internal energy at 298.15 K (Hartree): -385.816179
Enthalpy at 298.15 K (Hartree): -385.815235
Free energy at 298.15 K (Hartree): -385.86145
Heat capacity at 298.15 K (cal/mol K): 34.39
Atomization energy at 0 K (kcal/mol): -1872.665068556
Atomization energy at 298.15 K (kcal/mol): -1883.534779454
Atomization enthalpy at 298.15 K (kcal/mol): -1894.203687472
Atomization free energy at 298.15 K (kcal/mol): -1745.800319008