Molecule SMILES: COC1CC1C#CCO
Rotational constants A, B, C (GHz): 2.577, 0.8959, 0.71217
Dipole moment mu (Debye): 1.7146
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1598.9297
Zero-point vibrational energy (Hartree): 0.156875
Internal energy at 0 K (Hartree): -422.960897
Internal energy at 298.15 K (Hartree): -422.950613
Enthalpy at 298.15 K (Hartree): -422.949669
Free energy at 298.15 K (Hartree): -422.998059
Heat capacity at 298.15 K (cal/mol K): 35.74
Atomization energy at 0 K (kcal/mol): -1820.7832519451
Atomization energy at 298.15 K (kcal/mol): -1831.2168440881
Atomization enthalpy at 298.15 K (kcal/mol): -1841.885752106
Atomization free energy at 298.15 K (kcal/mol): -1694.5918195541