Molecule SMILES: CCC(OC1CC1)C#C
Rotational constants A, B, C (GHz): 1.92457, 1.24, 0.83275
Dipole moment mu (Debye): 0.8027
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1456.1829
Zero-point vibrational energy (Hartree): 0.179447
Internal energy at 0 K (Hartree): -387.034119
Internal energy at 298.15 K (Hartree): -387.023906
Enthalpy at 298.15 K (Hartree): -387.022961
Free energy at 298.15 K (Hartree): -387.0699
Heat capacity at 298.15 K (cal/mol K): 37.445
Atomization energy at 0 K (kcal/mol): -2003.063948792
Atomization energy at 298.15 K (kcal/mol): -2015.319827071
Atomization enthalpy at 298.15 K (kcal/mol): -2027.17409959
Atomization free energy at 298.15 K (kcal/mol): -1862.890988372