Molecule SMILES: C#CC1(CC1)OCCO
Rotational constants A, B, C (GHz): 2.75892, 1.01989, 0.81816
Dipole moment mu (Debye): 1.8064
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1424.4365
Zero-point vibrational energy (Hartree): 0.15626
Internal energy at 0 K (Hartree): -422.960226
Internal energy at 298.15 K (Hartree): -422.950423
Enthalpy at 298.15 K (Hartree): -422.949479
Free energy at 298.15 K (Hartree): -422.995667
Heat capacity at 298.15 K (cal/mol K): 36.075
Atomization energy at 0 K (kcal/mol): -1820.362193406
Atomization energy at 298.15 K (kcal/mol): -1831.097617378
Atomization enthalpy at 298.15 K (kcal/mol): -1841.766525396
Atomization free energy at 298.15 K (kcal/mol): -1693.0908180261