Molecule SMILES: O=COC1CC(C1)C#C
Rotational constants A, B, C (GHz): 5.26515, 0.71394, 0.69834
Dipole moment mu (Debye): 3.3791
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1588.6997
Zero-point vibrational energy (Hartree): 0.133874
Internal energy at 0 K (Hartree): -421.80302
Internal energy at 298.15 K (Hartree): -421.794043
Enthalpy at 298.15 K (Hartree): -421.793099
Free energy at 298.15 K (Hartree): -421.837997
Heat capacity at 298.15 K (cal/mol K): 32.208
Atomization energy at 0 K (kcal/mol): -1722.0566334661
Atomization energy at 298.15 K (kcal/mol): -1731.533274384
Atomization enthalpy at 298.15 K (kcal/mol): -1741.016190392
Atomization free energy at 298.15 K (kcal/mol): -1607.865055682