Molecule SMILES: CCC1(CCO1)C#C
Rotational constants A, B, C (GHz): 2.49799, 2.01153, 1.41398
Dipole moment mu (Debye): 1.67
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 965.4135
Zero-point vibrational energy (Hartree): 0.151694
Internal energy at 0 K (Hartree): -347.755619
Internal energy at 298.15 K (Hartree): -347.746913
Enthalpy at 298.15 K (Hartree): -347.745968
Free energy at 298.15 K (Hartree): -347.789015
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1732.4933631541
Atomization energy at 298.15 K (kcal/mol): -1743.0286117551
Atomization enthalpy at 298.15 K (kcal/mol): -1753.104523768
Atomization free energy at 298.15 K (kcal/mol): -1613.3218739461