Molecule SMILES: COC1CCC(O1)C#C
Rotational constants A, B, C (GHz): 3.14939, 1.08603, 0.87478
Dipole moment mu (Debye): 0.7162
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1347.2355
Zero-point vibrational energy (Hartree): 0.158208
Internal energy at 0 K (Hartree): -422.99453
Internal energy at 298.15 K (Hartree): -422.985322
Enthalpy at 298.15 K (Hartree): -422.984378
Free energy at 298.15 K (Hartree): -423.029117
Heat capacity at 298.15 K (cal/mol K): 33.62
Atomization energy at 0 K (kcal/mol): -1841.8882621421
Atomization energy at 298.15 K (kcal/mol): -1852.9970539691
Atomization enthalpy at 298.15 K (kcal/mol): -1863.665961987
Atomization free energy at 298.15 K (kcal/mol): -1714.080994076