Molecule SMILES: CC1(OCC1C#C)C#C
Rotational constants A, B, C (GHz): 2.56786, 1.26498, 1.12642
Dipole moment mu (Debye): 1.3375
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1163.0311
Zero-point vibrational energy (Hartree): 0.132231
Internal energy at 0 K (Hartree): -384.602162
Internal energy at 298.15 K (Hartree): -384.592783
Enthalpy at 298.15 K (Hartree): -384.591839
Free energy at 298.15 K (Hartree): -384.636399
Heat capacity at 298.15 K (cal/mol K): 34.837
Atomization energy at 0 K (kcal/mol): -1732.6922835071
Atomization energy at 298.15 K (kcal/mol): -1741.917293316
Atomization enthalpy at 298.15 K (kcal/mol): -1751.400209324
Atomization free energy at 298.15 K (kcal/mol): -1618.292372735