Molecule SMILES: C#CC1(C#C)C2CC1O2
Rotational constants A, B, C (GHz): 2.17813, 1.98007, 1.16637
Dipole moment mu (Debye): 1.667
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1026.9068
Zero-point vibrational energy (Hartree): 0.109486
Internal energy at 0 K (Hartree): -383.336982
Internal energy at 298.15 K (Hartree): -383.328979
Enthalpy at 298.15 K (Hartree): -383.328035
Free energy at 298.15 K (Hartree): -383.369185
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1566.632066801
Atomization energy at 298.15 K (kcal/mol): -1574.9434235061
Atomization enthalpy at 298.15 K (kcal/mol): -1583.240347504
Atomization free energy at 298.15 K (kcal/mol): -1464.3267644951