Molecule SMILES: CCC1OCC1C#C
Rotational constants A, B, C (GHz): 3.01731, 1.59675, 1.15565
Dipole moment mu (Debye): 1.1731
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1066.6846
Zero-point vibrational energy (Hartree): 0.152202
Internal energy at 0 K (Hartree): -347.755605
Internal energy at 298.15 K (Hartree): -347.746938
Enthalpy at 298.15 K (Hartree): -347.745994
Free energy at 298.15 K (Hartree): -347.789281
Heat capacity at 298.15 K (cal/mol K): 31.3
Atomization energy at 0 K (kcal/mol): -1732.484578028
Atomization energy at 298.15 K (kcal/mol): -1743.04429948
Atomization enthalpy at 298.15 K (kcal/mol): -1753.120839002
Atomization free energy at 298.15 K (kcal/mol): -1613.48879134