Molecule SMILES: COC1CC1(O)CC#C
Rotational constants A, B, C (GHz): 3.99484, 0.89874, 0.85889
Dipole moment mu (Debye): 1.395
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1406.9665
Zero-point vibrational energy (Hartree): 0.155297
Internal energy at 0 K (Hartree): -422.957518
Internal energy at 298.15 K (Hartree): -422.947423
Enthalpy at 298.15 K (Hartree): -422.946479
Free energy at 298.15 K (Hartree): -422.992602
Heat capacity at 298.15 K (cal/mol K): 36.945
Atomization energy at 0 K (kcal/mol): -1818.6628990341
Atomization energy at 298.15 K (kcal/mol): -1829.215090378
Atomization enthalpy at 298.15 K (kcal/mol): -1839.883998396
Atomization free energy at 298.15 K (kcal/mol): -1691.167502941