Molecule SMILES: OCC1(C#C)C2CCC12
Rotational constants A, B, C (GHz): 2.50643, 1.42905, 1.09058
Dipole moment mu (Debye): 1.562
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1162.605
Zero-point vibrational energy (Hartree): 0.158512
Internal energy at 0 K (Hartree): -385.817343
Internal energy at 298.15 K (Hartree): -385.808543
Enthalpy at 298.15 K (Hartree): -385.807599
Free energy at 298.15 K (Hartree): -385.850697
Heat capacity at 298.15 K (cal/mol K): 33.992
Atomization energy at 0 K (kcal/mol): -1867.377677722
Atomization energy at 298.15 K (kcal/mol): -1878.74312073
Atomization enthalpy at 298.15 K (kcal/mol): -1889.412028748
Atomization free energy at 298.15 K (kcal/mol): -1739.052714731