Molecule SMILES: C#CCC1OC2CC2O1
Rotational constants A, B, C (GHz): 4.88671, 0.99399, 0.90382
Dipole moment mu (Debye): 1.4332
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1283.778
Zero-point vibrational energy (Hartree): 0.134576
Internal energy at 0 K (Hartree): -421.766659
Internal energy at 298.15 K (Hartree): -421.758541
Enthalpy at 298.15 K (Hartree): -421.757597
Free energy at 298.15 K (Hartree): -421.799854
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1699.2397787171
Atomization energy at 298.15 K (kcal/mol): -1709.255449866
Atomization enthalpy at 298.15 K (kcal/mol): -1718.738365874
Atomization free energy at 298.15 K (kcal/mol): -1583.929979895