Molecule SMILES: C#CCC1C2CCOC12
Rotational constants A, B, C (GHz): 3.75314, 1.01253, 0.97063
Dipole moment mu (Debye): 2.0659
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1289.7344
Zero-point vibrational energy (Hartree): 0.159408
Internal energy at 0 K (Hartree): -385.839217
Internal energy at 298.15 K (Hartree): -385.830806
Enthalpy at 298.15 K (Hartree): -385.829862
Free energy at 298.15 K (Hartree): -385.872846
Heat capacity at 298.15 K (cal/mol K): 32.009
Atomization energy at 0 K (kcal/mol): -1881.1038095881
Atomization energy at 298.15 K (kcal/mol): -1892.7133535971
Atomization enthalpy at 298.15 K (kcal/mol): -1903.382261615
Atomization free energy at 298.15 K (kcal/mol): -1752.9514115721