Molecule SMILES: CC#CC1CC2(O)CC12
Rotational constants A, B, C (GHz): 4.99243, 0.79002, 0.75455
Dipole moment mu (Debye): 1.3399
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1559.3893
Zero-point vibrational energy (Hartree): 0.157482
Internal energy at 0 K (Hartree): -385.833949
Internal energy at 298.15 K (Hartree): -385.824429
Enthalpy at 298.15 K (Hartree): -385.823484
Free energy at 298.15 K (Hartree): -385.869387
Heat capacity at 298.15 K (cal/mol K): 34.696
Atomization energy at 0 K (kcal/mol): -1877.7980921761
Atomization energy at 298.15 K (kcal/mol): -1888.7117287041
Atomization enthalpy at 298.15 K (kcal/mol): -1899.380009213
Atomization free energy at 298.15 K (kcal/mol): -1750.7808579411