Molecule SMILES: C#CC1(CC1)COC=O
Rotational constants A, B, C (GHz): 2.69214, 1.11174, 0.88451
Dipole moment mu (Debye): 4.222
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1313.5448
Zero-point vibrational energy (Hartree): 0.133308
Internal energy at 0 K (Hartree): -421.798466
Internal energy at 298.15 K (Hartree): -421.789189
Enthalpy at 298.15 K (Hartree): -421.788245
Free energy at 298.15 K (Hartree): -421.833378
Heat capacity at 298.15 K (cal/mol K): 33.35
Atomization energy at 0 K (kcal/mol): -1719.1989574801
Atomization energy at 298.15 K (kcal/mol): -1728.4873456981
Atomization enthalpy at 298.15 K (kcal/mol): -1737.970261706
Atomization free energy at 298.15 K (kcal/mol): -1604.966591611